3-(2-chloro-4-(2-(methylthio)-1H-imidazol-1-yl)phenyl)-5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazole | 1042443-41-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(2-chloro-4-(2-(methylthio)-1H-imidazol-1-yl)phenyl)-5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazole
• 英文别名: 3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
• CAS: 1042443-41-3
• 化学式: C₂₃H₂₁Cl₂N₅S
• 分子量: 470.425
• InChiKey: ACOGDAFKFRVNDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  73.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-(甲硫基)咪唑 、 (3-chloro-4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenyl)boronic acid 在 [Cu(OH)TMEDA]2Cl₂ 、 氧气 作用下， 以 二氯甲烷 为溶剂， 生成 3-(2-chloro-4-(2-(methylthio)-1H-imidazol-1-yl)phenyl)-5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazole
  参考文献：
  名称：

  4-Methyl-5-phenyl triazoles as selective inhibitors of 11β-hydroxysteroid dehydrogenase type I

  摘要：

  4-Methyl-5-phenyl-(1,2,4)-triazoles were identified as selective inhibitors of 11 beta-hydroxysteroid dehydrogenase type 1 (11 beta-HSD1). They were active in vitro and in an in vivo mouse pharmacodynamic (PD) model. The synthesis and structure activity relationships are presented. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.013

文献信息

• 4-Methyl-5-phenyl triazoles as selective inhibitors of 11β-hydroxysteroid dehydrogenase type I
  作者：Yuping Zhu、Steven H. Olson、Anne Hermanowski-Vosatka、Steven Mundt、Kashmira Shah、Marty Springer、Rolf Thieringer、Samuel Wright、Jianying Xiao、Hratch Zokian、James M. Balkovec

  DOI：10.1016/j.bmcl.2008.04.013

  日期：2008.6

  4-Methyl-5-phenyl-(1,2,4)-triazoles were identified as selective inhibitors of 11 beta-hydroxysteroid dehydrogenase type 1 (11 beta-HSD1). They were active in vitro and in an in vivo mouse pharmacodynamic (PD) model. The synthesis and structure activity relationships are presented. (c) 2008 Elsevier Ltd. All rights reserved.