1-(3-三氟甲基苯基)-4,5,6,7-四氢吲唑-3-羧酸 | 123345-52-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-(3-三氟甲基苯基)-4,5,6,7-四氢吲唑-3-羧酸
• 英文名称: 1-(3-trifluoromethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 英文别名: 1-[3-(Trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• CAS: 123345-52-8
• 化学式: C₁₅H₁₃F₃N₂O₂
• 分子量: 310.276
• InChiKey: QQDSFPQXAKVWFM-UHFFFAOYSA-N

物化性质

• 熔点：
  183-184 °C(Solv: ethanol (64-17-5))
• 沸点：
  448.2±45.0 °C(Predicted)
• 密度：
  1.45±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-(3-三氟甲基苯基)-4,5,6,7-四氢吲唑-3-羧酸 在 氯化亚砜 作用下， 以 苯 为溶剂， 反应 1.0h， 以47%的产率得到1-(3-trifluoromethylphenyl)-3-chlorocarbonyl-4,5,6,7-tetrahydroindazole
  参考文献：
  名称：

  New cycloalkylpyrazoles as potential cyclooxygenase inhibitors

  摘要：

  In this study some cycloalkyl-3-(N-substituted carbamoyl)-1-phenylpyrazoles have been synthesized in order to screen their capability to inhibit human cyclooxygenase. The synthetic pathway is based on the well known property of nitrilimines to undergo 1,3-dipolar cycloaddition reactions. The structures of all the synthesized compounds have been elucidated by means of both analytical and spectroscopic methods. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(98)00090-1
• 作为产物：
  描述：

  1-(3-trifluorometylphenyl)-3-carbethoxy-4,5,6,7-tetrahydroindazole 在 sodium hydroxide 、 水 作用下， 以 乙醇 为溶剂， 以66%的产率得到1-(3-三氟甲基苯基)-4,5,6,7-四氢吲唑-3-羧酸
  参考文献：
  名称：

  New cycloalkylpyrazoles as potential cyclooxygenase inhibitors

  摘要：

  In this study some cycloalkyl-3-(N-substituted carbamoyl)-1-phenylpyrazoles have been synthesized in order to screen their capability to inhibit human cyclooxygenase. The synthetic pathway is based on the well known property of nitrilimines to undergo 1,3-dipolar cycloaddition reactions. The structures of all the synthesized compounds have been elucidated by means of both analytical and spectroscopic methods. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(98)00090-1

文献信息

• SMITH, HERMAN W.
  作者：SMITH, HERMAN W.

  DOI：——

  日期：——