6-phenyl-2-o-tolyl-4,5-dihydro-2H-pyridazin-3-one | 55999-91-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 6-phenyl-2-o-tolyl-4,5-dihydro-2H-pyridazin-3-one
• 英文别名: 6-Phenyl-2-o-tolyl-4,5-dihydro-2H-pyridazin-3-on；6-phenyl-2-(2-tolyl)-2,3,4,5-tetrahydropyridazin-3-(2H)-one；2-(2-Methylphenyl)-6-phenyl-4,5-dihydropyridazin-3-one
• CAS: 55999-91-2
• 化学式: C₁₇H₁₆N₂O
• 分子量: 264.327
• InChiKey: KGDQFFUZQWNYCG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  32.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  6-phenyl-2-o-tolyl-4,5-dihydro-2H-pyridazin-3-one 、 4-甲氧基苯甲醛 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 生成 4-(4-methoxybenzyl)-6-phenyl-2-(2-tolyl)-3-(2H)-pyridazinone
  参考文献：
  名称：

  Pyridazinones and triazinones and medicinal use thereof

  摘要：

  本发明提供了一种在AMPA受体和/或翘曲酸受体上表现出优异的抑制作用的新型化合物。也就是说，它提供了以下公式所代表的化合物、其盐或其水合物。在该公式中，A1、A2和A3彼此独立，每个代表一个C3-8环烷基、一个C3-8环烯基、一个5-至14-成员非芳香杂环基、一个C6-14芳香烃环基或一个5-至14-成员芳香杂环基，每个都可以被取代；Q代表O、S或NH；Z代表C或N；X1、X2和X3彼此独立，每个代表一个单键，一个可选择取代的C1-6烷基基团，一个可选择取代的C2-6烯基基团，一个可选择取代的C2-6炔基基团，—NH—、—O—、—NHCO—、—CONH—、—SO0-2等；R1和R2彼此独立，每个代表一个氢原子或一个可选择取代的C1-6烷基基团，或者R1和R2可以结合在一起，使得CR2-ZR1形成C═C；和R3代表一个氢原子或一个可选择取代的C1-6烷基基团等，或者可以与A1或A3中的任何原子结合，与该原子一起形成一个可选择取代的C5-8碳氢环或一个可选择取代的5-至8-成员杂环环。

  公开号：

  US20030225081A1
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 生成 6-phenyl-2-o-tolyl-4,5-dihydro-2H-pyridazin-3-one
  参考文献：
  名称：

  Automatic rule generation for protein annotation with the C4.5 data mining algorithm applied on SWISS-PROT

  摘要：

  标题：摘要 动机：公共数据库中新提交的蛋白质数据量与可靠的功能注释之间的差距正在扩大。传统的文献整理和序列分析工具进行的手动注释，如果不使用自动注释系统，则无法跟上不断增加的数据量。自动补充手动筛选数据库（如TrEMBL或GenPept）的原始数据，但提供的注释有限。为了改善这种情况，需要自动工具来支持手动注释，自动增加可靠信息的数量，并帮助检测手动生成的注释中的不一致之处。 结果：成功应用了标准数据挖掘算法来获取有关SWISS-PROT中关键字注释的知识。生成了11,306条规则，这些规则存储在数据库中，可以应用于尚未注释的蛋白质序列，并通过网络浏览器查看。这些规则依赖于蛋白质所在生物体的分类，以及其序列的特征匹配。通过交叉验证对生成规则的统计评估表明，将这些规则应用于任意蛋白质，可以生成其33%的关键字注释，错误率为1.5%。通过容忍更高的5%错误率，可以将关键字注释的覆盖率提高到60%。 可用性：自动数据挖掘过程的结果可在http://golgi.ebi.ac.uk:8080/Spearmint/ 上浏览。源代码可根据请求提供。 联系方式：[e-mail]

  DOI：

  10.1093/bioinformatics/17.10.920

文献信息

• Pyridazinone and triazinone compounds and use thereof as pharmaceutical preparations
  申请人：Nagato Satoshi

  公开号：US20060189622A1

  公开（公告）日：2006-08-24

  The present invention provides a novel compound exhibiting an excellent inhibitory action on AMPA receptor and/or kainate receptor. That is, it provides a compound represented by the following formula, a salt thereof or a hydrate of them. In the formula, A 1 , A 2 and A 3 are independent of each other and each represents a C 3-8 cycloalkyl group, a C 3-8 cycloalkenyl group, a 5- to 14-membered non-aromatic heterocyclic group, a C 6-14 aromatic hydrocarbon cyclic group or a 5- to 14-membered aromatic heterocyclic group, each of which may be substituted; Q represents O, S or NH; Z represents C or N; X 1 , X 2 and X 3 are independent of each other and each represents a single bond, an optionally substituted C 1-6 alkylene group, an optionally substituted C 2-6 alkenylene group, an optionally substituted C 2-6 alkynylene group, —NH—, —O—, —NHCO—, —CONH—, —SO 0-2 —, etc.; R 1 and R 2 are independent of each other and each represents a hydrogen atom or an optionally substituted C 1-6 alkyl group, or R 1 and R 2 may be bound together such that CR 2 -ZR 1 forms C═C; and R 3 represents a hydrogen atom or an optionally substituted C 1-6 alkyl group etc., or may be bound to any atom in A 1 or A 3 to form, together with the atom, an optionally substituted C 5-8 hydrocarbon ring or an optionally substituted 5- to 8-membered heterocyclic ring.

  本发明提供了一种新型化合物，它表现出对AMPA受体和/或kainate受体的优异抑制作用。即，它提供了由以下公式表示的化合物，其盐或水合物。在该公式中，A1、A2和A3相互独立，每个表示C3-8环烷基、C3-8环烯基、5-至14元非芳杂环基、C6-14芳香烃环基或5-至14元芳香杂环基，每个都可以被取代；Q表示O、S或NH；Z表示C或N；X1、X2和X3相互独立，每个表示单键、可选取代的C1-6烷基、可选取代的C2-6烯基、可选取代的C2-6炔基、—NH—、—O—、—NHCO—、—CONH—、—SO0-2—等；R1和R2相互独立，每个表示氢原子或可选取代的C1-6烷基，或者R1和R2可以结合在一起，使CR2-ZR1形成C═C；R3表示氢原子或可选取代的C1-6烷基等，或者可以与A1或A3中的任何原子结合，在一起形成可选取代的C5-8碳氢环或可选取代的5-至8元杂环。
• PYRIDAZINONES AND TRIAZINONES AND MEDICINAL USE THEREOF
  申请人：Eisai Co., Ltd.

  公开号：EP1319659A1

  公开（公告）日：2003-06-18

  The present invention provides a novel compound exhibiting an excellent inhibitory action on AMPA receptor and/or kainate receptor. That is, it provides a compound represented by the following formula, a salt thereof or a hydrate of them.    In the formula, A1, A2 and A3 are independent of each other and each represents a C3-8 cycloalkyl group, a C3-8 cycloalkenyl group, a 5- to 14-membered non-aromatic heterocyclic group, a C6-14 aromatic hydrocarbon cyclic group or a 5- to 14-membered aromatic heterocyclic group, each of which may be substituted; Q represents O, S or NH; Z represents C or N; X1, X2 and X3 are independent of each other and each represents a single bond, an optionally substituted C1-6 alkylene group, an optionally substituted C2-6 alkenylene group, an optionally substituted C2-6 alkynylene group, -NH-, -O-, -NHCO-, -CONH-, -SO0-2-, etc.; R1 and R2 are independent of each other and each represents a hydrogen atom or an optionally substituted C1-6 alkyl group, or R1 and R2 may be bound together such that CR2-ZR1 forms C=C; and R3 represents a hydrogen atom or an optionally substituted C1-6 alkyl group etc., or may be bound to any atom in A1 or A3 to form, together with the atom, an optionally substituted C5-8 hydrocarbon ring or an optionally substituted 5- to 8-membered heterocyclic ring.

  本发明提供了一种对 AMPA 受体和/或 kainate 受体具有良好抑制作用的新型化合物。也就是说，本发明提供了由下式代表的化合物、其盐或它们的水合物。 式中，A1、A2 和 A3 相互独立，各自代表 C3-8 环烷基、C3-8 环烯基、5-14 元非芳香杂环基、C6-14 芳香烃环基或 5-14 元芳香杂环基，其中每个基团都可以被取代；Q代表O、S或NH； Z代表C或N； X1、X2和X3彼此独立，各自代表单键、任选取代的C1-6亚烷基、任选取代的C2-6亚烯基、任选取代的C2-6亚炔基、-NH-、-O-、-NHCO-、-CONH-、-SO0-2-等。R1 和 R2 相互独立，各自代表氢原子或任选取代的 C1-6 烷基，或 R1 和 R2 可结合在一起，使 CR2-ZR1 形成 C=C；R3 代表氢原子或任选取代的 C1-6 烷基等、或可与 A1 或 A3 中的任一原子结合，与该原子一起形成任选取代的 C5-8 碳氢环或任选取代的 5-8 元杂环。
• Pyridazinones and triazinones and medicinal use thereof
  申请人：——

  公开号：US20030225081A1

  公开（公告）日：2003-12-04

  The present invention provides a novel compound exhibiting an excellent inhibitory action on AMPA receptor and/or kainate receptor. That is, it provides a compound represented by the following formula, a salt thereof or a hydrate of them. 1 In the formula, A 1 , A 2 and A 3 are independent of each other and each represents a C 3-8 cycloalkyl group, a C 3-8 cycloalkenyl group, a 5- to 14-membered non-aromatic heterocyclic group, a C 6-14 aromatic hydrocarbon cyclic group or a 5- to 14-membered aromatic heterocyclic group, each of which may be substituted; Q represents O, S or NH; Z represents C or N; X 1 , X 2 and X 3 are independent of each other and each represents a single bond, an optionally substituted C 1-6 alkylene group, an optionally substituted C 2-6 alkenylene group, an optionally substituted C 2-6 alkynylene group, —NH—, —O—, —NHCO—, —CONH—, —SO 0-2 , etc.; R 1 and R 2 are independent of each other and each represents a hydrogen atom or an optionally substituted C 1-6 alkyl group, or R 1 and R 2 may be bound together such that CR 2 -ZR 1 forms C═C; and R 3 represents a hydrogen atom or an optionally substituted C 1-6 alkyl group etc., or may be bound to any atom in A 1 or A 3 to form, together with the atom, an optionally substituted C 5-8 hydrocarbon ring or an optionally substituted 5- to 8-membered heterocyclic ring.

  本发明提供了一种在AMPA受体和/或翘曲酸受体上表现出优异的抑制作用的新型化合物。也就是说，它提供了以下公式所代表的化合物、其盐或其水合物。在该公式中，A1、A2和A3彼此独立，每个代表一个C3-8环烷基、一个C3-8环烯基、一个5-至14-成员非芳香杂环基、一个C6-14芳香烃环基或一个5-至14-成员芳香杂环基，每个都可以被取代；Q代表O、S或NH；Z代表C或N；X1、X2和X3彼此独立，每个代表一个单键，一个可选择取代的C1-6烷基基团，一个可选择取代的C2-6烯基基团，一个可选择取代的C2-6炔基基团，—NH—、—O—、—NHCO—、—CONH—、—SO0-2等；R1和R2彼此独立，每个代表一个氢原子或一个可选择取代的C1-6烷基基团，或者R1和R2可以结合在一起，使得CR2-ZR1形成C═C；和R3代表一个氢原子或一个可选择取代的C1-6烷基基团等，或者可以与A1或A3中的任何原子结合，与该原子一起形成一个可选择取代的C5-8碳氢环或一个可选择取代的5-至8-成员杂环环。
• Automatic rule generation for protein annotation with the C4.5 data mining algorithm applied on SWISS-PROT
  作者：Ernst Kretschmann、Wolfgang Fleischmann、Rolf Apweiler

  DOI：10.1093/bioinformatics/17.10.920

  日期：2001.10.1

  Motivation: The gap between the amount of newly submitted protein data and reliable functional annotation in public databases is growing. Traditional manual annotation by literature curation and sequence analysis tools without the use of automated annotation systems is not able to keep up with the ever increasing quantity of data that is submitted. Automated supplements to manually curated databases such as TrEMBL or GenPept cover raw data but provide only limited annotation. To improve this situation automatic tools are needed that support manual annotation, automatically increase the amount of reliable information and help to detect inconsistencies in manually generated annotations.

  Results: A standard data mining algorithm was successfully applied to gain knowledge about the Keyword annotation in SWISS-PROT. 11 306 rules were generated, which are provided in a database and can be applied to yet unannotated protein sequences and viewed using a web browser. They rely on the taxonomy of the organism, in which the protein was found and on signature matches of its sequence. The statistical evaluation of the generated rules by cross-validation suggests that by applying them on arbitrary proteins 33% of their keyword annotation can be generated with an error rate of 1.5%. The coverage rate of the keyword annotation can be increased to 60% by tolerating a higher error rate of 5%.

  Availability: The results of the automatic data mining process can be browsed on http://golgi.ebi.ac.uk:8080/Spearmint/ Source code is available upon request.

  Contact: [e-mail]

  标题：摘要 动机：公共数据库中新提交的蛋白质数据量与可靠的功能注释之间的差距正在扩大。传统的文献整理和序列分析工具进行的手动注释，如果不使用自动注释系统，则无法跟上不断增加的数据量。自动补充手动筛选数据库（如TrEMBL或GenPept）的原始数据，但提供的注释有限。为了改善这种情况，需要自动工具来支持手动注释，自动增加可靠信息的数量，并帮助检测手动生成的注释中的不一致之处。 结果：成功应用了标准数据挖掘算法来获取有关SWISS-PROT中关键字注释的知识。生成了11,306条规则，这些规则存储在数据库中，可以应用于尚未注释的蛋白质序列，并通过网络浏览器查看。这些规则依赖于蛋白质所在生物体的分类，以及其序列的特征匹配。通过交叉验证对生成规则的统计评估表明，将这些规则应用于任意蛋白质，可以生成其33%的关键字注释，错误率为1.5%。通过容忍更高的5%错误率，可以将关键字注释的覆盖率提高到60%。 可用性：自动数据挖掘过程的结果可在http://golgi.ebi.ac.uk:8080/Spearmint/ 上浏览。源代码可根据请求提供。 联系方式：[e-mail]