| 1296644-94-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1296644-94-4
• 化学式: C₁₉H₁₇BrClN₃
• 分子量: 402.721
• InChiKey: NBMMFNHSTJSRMQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.37
• 重原子数：
  24.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  30.71
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  在 正丁基锂 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)-N-cyclobutylbenzamide
  参考文献：
  名称：

  Substituted phenyl triazoles as selective inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1

  摘要：

  3-(Phenylcyclobutyl)-1,2,4-triazoles were identified as inhibitors of 11 beta-Hydroxysteroid Dehydrogenase Type 1 (HSD1). They were shown to be active in the mouse in vivo pharmacodynamic model (PD) for HSD1 but exhibited a potent off-target activation of the Pregnane X Receptor (PXR). SAR studies and synthesis of analogs that led to the discovery of a selective HSD1 inhibitor are described in detail. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.125
• 作为产物：
  描述：

  、 对溴苯甲酰肼 在 三氟甲磺酸三甲基硅酯 、 silver trifluoromethanesulfonate 作用下， 以 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Substituted phenyl triazoles as selective inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1

  摘要：

  3-(Phenylcyclobutyl)-1,2,4-triazoles were identified as inhibitors of 11 beta-Hydroxysteroid Dehydrogenase Type 1 (HSD1). They were shown to be active in the mouse in vivo pharmacodynamic model (PD) for HSD1 but exhibited a potent off-target activation of the Pregnane X Receptor (PXR). SAR studies and synthesis of analogs that led to the discovery of a selective HSD1 inhibitor are described in detail. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.125