乙基1-(4-溴代苯基)-5-甲基-1H-吡唑-4-羧酸盐 | 187998-45-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 乙基1-(4-溴代苯基)-5-甲基-1H-吡唑-4-羧酸盐
• 英文名称: ethyl 1-(4-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylate
• 英文别名: ethyl 5-methyl-1(4-bromophenyl)-pyrazole-4-carboxylate；ethyl 1-(4-bromophenyl)-5-methypyrazole-4-carboxylate；ethyl 1-(4-bromophenyl)-5-methylpyrazole-4-carboxylate
• CAS: 187998-45-4
• 化学式: C₁₃H₁₃BrN₂O₂
• mdl: MFCD04122751
• 分子量: 309.162
• InChiKey: LMHJVIOBYOFILY-UHFFFAOYSA-N

物化性质

• 熔点：
  53 °C
• 沸点：
  377.8±32.0 °C(Predicted)
• 密度：
  1.43±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  乙基1-(4-溴代苯基)-5-甲基-1H-吡唑-4-羧酸盐 在 氯化亚砜 作用下， 以 吡啶 、 1,2-二氯乙烷 为溶剂， 反应 2.0h， 生成 1-(4-bromophenyl)-N-{3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}-5-methylpyrazole-4-carboxamide
  参考文献：
  名称：

  AMIDE COMPOUNDS AND MEDICINAL USE THEREOF

  摘要：

  公开号：

  EP1176140B1
• 作为产物：
  描述：

  ethyl 2-[(dimethylamino)methylene]-3-oxobutanoate 、 对溴苯肼 以 乙醇 为溶剂， 反应 2.0h， 以53%的产率得到乙基1-(4-溴代苯基)-5-甲基-1H-吡唑-4-羧酸盐
  参考文献：
  名称：

  通过吡唑N-杂环卡宾的重排官能化的4-氨基喹啉

  摘要：

  消旋甜菜碱类物质中的1-苯基吡唑-3-羧酸盐的热脱羧反应生成吡唑-N-杂环卡宾，其立即重排成多个取代的4-氨基喹啉（参见方案）。这些物质对于杂环和药理活性化合物的合成是令人感兴趣的。

  DOI：

  10.1002/anie.200905436

文献信息

• Rearrangements of N-Heterocyclic Carbenes of Pyrazole to 4-Aminoquinolines and Benzoquinolines
  作者：Andrij Dreger、Rafael Cisneros Camuña、Niels Münster、Tibor András Rokob、Imre Pápai、Andreas Schmidt

  DOI：10.1002/ejoc.201000507

  日期：2010.8

  pyrazolium salts, formed by quaternization of pyrazoles with benzyl halides or long-chain alkyl halides, deprotonate to pyrazol-3-ylidenes that undergo a sequence of ring-opening, ring-closure, and tautomerization to new substituted 4-aminoquinolines. Similarly, 1-naphthyl-substituted pyrazolium-3-carboxylates decarboxylate on heating in toluene to give benzoquinolines in excellent yields by an analogous reaction

  1-苯基取代的吡唑鎓盐，由吡唑与苄基卤化物或长链烷基卤化物的季铵化形成，去质子化为吡唑-3-亚基，经过一系列开环、闭环和互变异构化为新的取代的4-氨基喹啉。类似地，1-萘基取代的吡唑鎓-3-羧酸盐在甲苯中加热时脱羧，通过类似的反应途径以优异的产率得到苯并喹啉。DFT 计算表明，环转化通过一系列分子内消除、亚胺反转和 6π-电环化步骤进行。
• AMIDE DERIVATIVE AND USE THEREOF
  申请人：Ushio Hiroyuki

  公开号：US20130211075A1

  公开（公告）日：2013-08-15

  The present invention relates to a novel amide derivative. More specifically, the present invention provides a medicinal agent useful as a prophylactic or therapeutic agent for diseases, which relies on the production of cytokines from T cells, and which comprises an amide derivative or a pharmacologically acceptable salt thereof or a solvate of the derivative or the pharmacologically acceptable salt as an active ingredient. Provided is an amide derivative represented by general formula (I) [wherein each symbol is as defined in the description] or a pharmacologically acceptable salt thereof, or a solvate of the derivative or the pharmacologically acceptable salt.

  本发明涉及一种新型酰胺衍生物。更具体地说，本发明提供了一种药用剂，可用作依赖于T细胞产生细胞因子的疾病的预防或治疗剂，该药用剂包括酰胺衍生物或其药理学上可接受的盐或该衍生物或药理学上可接受的盐的溶剂的溶剂作为活性成分。提供的是由通式(I)所表示的酰胺衍生物[其中每个符号如描述中所定义]或其药理学上可接受的盐，或该衍生物或药理学上可接受的盐的溶剂。
• Amide derivative and use thereof
  申请人：Ushio Hiroyuki

  公开号：US09150555B2

  公开（公告）日：2015-10-06

  The present invention relates to a novel amide derivative. More specifically, the present invention provides a medicinal agent useful as a prophylactic or therapeutic agent for diseases, which relies on the production of cytokines from T cells, and which comprises an amide derivative or a pharmacologically acceptable salt thereof or a solvate of the derivative or the pharmacologically acceptable salt as an active ingredient. Provided is an amide derivative represented by general formula (I) [wherein each symbol is as defined in the description] or a pharmacologically acceptable salt thereof, or a solvate of the derivative or the pharmacologically acceptable salt.

  本发明涉及一种新型酰胺衍生物。更具体地说，本发明提供了一种药物剂，其可作为预防或治疗疾病的药物剂，依赖于T细胞产生细胞因子，并包括酰胺衍生物或其药理学上可接受的盐或衍生物或药理学上可接受的盐的溶剂作为活性成分。提供了一种由通式（I）表示的酰胺衍生物[其中每个符号如定义中所述]或其药理学上可接受的盐，或其衍生物或药理学上可接受的盐的溶剂。
• Palladium-Catalyzed Chelation-Assisted Regioselective Oxidative Dehydrogenative Homocoupling/<i>Ortho</i>-Hydroxylation in <i>N</i>-Phenylpyrazoles
  作者：Harikrishna Batchu、Soumya Bhattacharyya、Ruchir Kant、Sanjay Batra

  DOI：10.1021/acs.joc.5b00733

  日期：2015.8.7

  A palladium-catalyzed pyrazole-directed regioselective oxidative C(sp2)-H functionalization of the N-phenyl ring in N-phenylpyrazoles to afford either a biaryl bis-pyrazole (via dehydrogenative homocoupling) or N-(o-hydroxyphenyl)pyrazole (via C-H oxygenation) or their mixture is described. The substitutions on the N-phenyl ring and the pyrazole ring and the dilution of the reaction medium with respect to the TFA/TFAA mixture (substrate concentration) have a remarkable influence on the outcome of the reaction. It was discovered that if the reactions were performed under highly dilute conditions (ca. 10 times) then N-(o-hydroxyphenyl)pyrazoles were the major or the sole products.
• NEW CARBOXAMIDES WITH ANTIFUNGAL ACTIVITY
  申请人：J. URIACH & CIA. S.A.

  公开号：EP0783502A1

  公开（公告）日：1997-07-16