2-甲基-4,5,6,7-四氢-2H-吲唑-3-羧酸 | 32287-00-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-甲基-4,5,6,7-四氢-2H-吲唑-3-羧酸
• 英文名称: 2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
• 英文别名: 2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid；2-Methyl-4,5,6,7-tetrahydro-2H-indazol-3-carbonsaeure；2-methyl-4,5,6,7-tetrahydro-3-(2H)-indazolecarboxylic acid
• CAS: 32287-00-6
• 化学式: C₉H₁₂N₂O₂
• mdl: MFCD04092072
• 分子量: 180.206
• InChiKey: JPFHYMMFZMXFMY-UHFFFAOYSA-N

物化性质

• 熔点：
  205.6 °C
• 沸点：
  378.2±42.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.555
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  2-甲基-4,5,6,7-四氢-2H-吲唑-3-羧酸 生成 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  v. Auwers et al., Justus Liebigs Annalen der Chemie, 1929, vol. 469, p. 62

  摘要：

  DOI：

文献信息

• A Fragment-Based Method to Discover Irreversible Covalent Inhibitors of Cysteine Proteases
  作者：Stefan G. Kathman、Ziyang Xu、Alexander V. Statsyuk

  DOI：10.1021/jm500345q

  日期：2014.6.12

  reported which irreversibly tethers drug-like fragments to catalytic cysteines. We attached an electrophile to 100 fragments without significant alterations in the reactivity of the electrophile. A mass spectrometry assay discovered three nonpeptidic inhibitors of the cysteine protease papain. The identified compounds display the characteristics of irreversible inhibitors. The irreversible tethering system

  报道了一种新的基于片段的药物发现方法，该方法不可逆地将类药物片段束缚在催化半胱氨酸上。我们将亲电试剂连接到 100 个片段上，而亲电试剂的反应性没有显着改变。质谱分析发现了半胱氨酸蛋白酶木瓜蛋白酶的三种非肽抑制剂。鉴定出的化合物显示出不可逆抑制剂的特征。不可逆的束缚系统也显示出特异性：三种鉴定出的木瓜蛋白酶抑制剂不与 UbcH7、USP08 或带有 GST 标签的人类鼻病毒 3C 蛋白酶共价反应。
• [EN] KCNT1 INHIBITORS AND METHODS OF USE<br/>[FR] INHIBITEURS DE KCNT1 ET PROCÉDÉS D'UTILISATION
  申请人：PRAXIS PREC MEDICINES INC

  公开号：WO2020227101A1

  公开（公告）日：2020-11-12

  The present invention is directed to, in part, compounds and compositions useful for preventing and/or treating a neurological disease or disorder, a disease or condition relating to excessive neuronal excitability, and/or a gain-of-function mutation in a gene (e.g., KCNT1). Methods of treating a neurological disease or disorder, a disease or condition relating to excessive neuronal excitability, and/or a gain-of-function mutation in a gene such as KCNT1 are also provided herein.

  本发明部分涉及用于预防和/或治疗神经系统疾病或紊乱、与过度神经元兴奋性有关的疾病或病况，以及基因（例如KCNT1）中的功能增强突变的化合物和组合物。本文还提供了治疗神经系统疾病或紊乱、与过度神经元兴奋性有关的疾病或病况，以及基因如KCNT1中的功能增强突变的方法。
• [EN] ACYL PIPERAZINE DERIVATIVES AS TTX-S BLOCKERS<br/>[FR] DÉRIVÉS D'ACYLPIPÉRAZINE À TITRE DE BLOQUEURS DE TTX-S
  申请人：RAQUALIA PHARMA INC

  公开号：WO2012020567A1

  公开（公告）日：2012-02-16

  The present invention relates to acyl piperazine derivatives which have blocking activities of voltage gated sodium channels as the TTX-S channels, and which are useful in the treatment or prevention of disorders and diseases in which voltage gated sodium channels are involved. The invention also relates to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which voltage gated sodium channels are involved.

  本发明涉及酰基哌嗪衍生物，具有阻断电压门控钠通道（如TTX-S通道）活性的特性，可用于治疗或预防涉及电压门控钠通道的疾病和疾病。该发明还涉及包含这些化合物的药物组合物以及在预防或治疗涉及电压门控钠通道的疾病中使用这些化合物和组合物。
• [EN] INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES<br/>[FR] INGÉNOL-3-ACYLATES III ET INGÉNOL-3-CARBAMATES
  申请人：LEO PHARMA AS

  公开号：WO2012083953A1

  公开（公告）日：2012-06-28

  The invention relates to compounds of general formula I wherein R is heteroaryl optionally substituted by R7; or R is heterocycloalkyl or heterocycloalkenyl, optionally substituted by R8; or R is X wherein X is -NR11R12; and pharmaceutically acceptable salts, hydrates, or solvates thereof, for use -alone or in combination with one or more other pharmaceutically active compounds- in therapy, for preventing, treating or ameliorating diseases or conditions responsive to stimulation of neutrophil oxidative burst, responsive to stimulation of keratinocyte IL-8 release or responsive to induction of necrosis.

  该发明涉及一般式I的化合物，其中R为杂环芳基，可选择地由R7取代；或R为杂环烷基或杂环烯基，可选择地由R8取代；或R为X，其中X为-NR11R12；以及其在治疗中的药物可接受的盐、水合物或溶剂合物，用于单独使用或与一个或多个其他药用活性化合物结合在一起，用于预防、治疗或改善对中性粒细胞氧化爆发的刺激响应、对角质细胞IL-8释放的刺激响应或对坏死诱导的刺激响应的疾病或症状。
• Pyrazole derivatives and insecticidal fungicidal and miticidal
  申请人：Mitsubishi Kasei Corporation

  公开号：US04968805A1

  公开（公告）日：1990-11-06

  Disclosed herein are pyrazole derivatives which are represented by the following formula (I): ##STR1## wherein R.sup.1 represents a C.sub.1 -C.sub.4 alkyl group or a benzyl group; R.sup.2 represents a hydrogen atom or a C.sub.1 -C.sub.4 alkyl group; X represents a hydrogen atom, a halogen atom or a C.sub.1 -C.sub.4 alkyl group; R.sup.2 may combine with X to form ##STR2## wherein R.sup.5 represents a hydrogen atom or a C.sub.1 -C.sub.3 alkyl group; R.sup.3 represents a hydrogen atom or a C.sub.1 -C.sub.4 alkyl group; R.sup.4 s independently represent a hydrogen atom, a halogen atom, a C.sub.1 -C.sub.5 alkyl group, a C.sub.1 -C.sub.4 alkoxy group, a C.sub.1 -C.sub.4 alkylthio group, a trifluoromethyl group, a C.sub.1 -C.sub.4 haloalkoxy group, a phenyl group, an alkyl-substituted phenyl group or ##STR3## wherein Y represents an oxygen atom or a sulfur atom, R.sup.6 s independently represent a hydrogen atom, a C.sub.1 -C.sub.4 alkyl group, a C.sub.1 -C.sub.4 alkoxy group, a halogen atom, a nitro group, a cyano group or a trifluoromethyl group and n represents 1 or 2, adjacent R.sup.4 s being able to combine together to form ##STR4## wherein R.sup.7 represents a hydrogen atom or a methyl group; l represents 0 or 1; and m represents 1, 2, or 3. The pyrazole derivatives of the formula (I) show a high activity suitable for active ingredient of insecticidal and miticidal composition as well as fungicidal composition.

  本发明涉及以下式（I）所表示的吡唑衍生物：##STR1## 其中，R.sup.1代表C.sub.1-C.sub.4烷基或苄基；R.sup.2代表氢原子或C.sub.1-C.sub.4烷基；X代表氢原子、卤素原子或C.sub.1-C.sub.4烷基；R.sup.2可以与X结合形成##STR2## 其中，R.sup.5代表氢原子或C.sub.1-C.sub.3烷基；R.sup.3代表氢原子或C.sub.1-C.sub.4烷基；R.sup.4分别独立地代表氢原子、卤素原子、C.sub.1-C.sub.5烷基、C.sub.1-C.sub.4烷氧基、C.sub.1-C.sub.4烷硫基、三氟甲基、C.sub.1-C.sub.4卤代烷氧基、苯基、烷基取代的苯基或##STR3## 其中，Y代表氧原子或硫原子，R.sup.6分别独立地代表氢原子、C.sub.1-C.sub.4烷基、C.sub.1-C.sub.4烷氧基、卤素原子、硝基、氰基或三氟甲基，n代表1或2，相邻的R.sup.4可以结合形成##STR4## 其中，R.sup.7代表氢原子或甲基；l代表0或1；m代表1、2或3。式（I）的吡唑衍生物表现出适合作为杀虫剂、螨剂组合物以及杀真菌组合物的活性成分的高活性。