N,N-diethyl-4-(4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)butan-1-amine | 1432488-10-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N,N-diethyl-4-(4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)butan-1-amine
• 英文别名: N,N-diethyl-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
• CAS: 1432488-10-2
• 化学式: C₂₄H₂₉F₃N₄
• 分子量: 430.516
• InChiKey: MCKFQIUJNKAOCJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  31
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  34
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 N,N-diethyl-4-(4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)butan-1-amine 以 水 为溶剂， 反应 4.0h， 以48%的产率得到(5-(4-(diethylamino)butyl)-4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)methanol
  参考文献：
  名称：

  Triazole derivatives: A series of Darapladib analogues as orally active Lp-PLA2 inhibitors

  摘要：

  This Letter reports our efforts towards the optimization of our previously identified series of imidazole and triazole derivatives that lead to the discovery of a series of orally active Lp-PLA(2) inhibitors in C57 mice. These inhibitors are characterized by the presence of a diamine side chain in the molecules, such as 2c, 2f, and 4a. The introduction of the terminal-end amine succeeded in maintaining the in vitro activities at sub-nanomolar levels. The vivo activities could be greatly affected by variations in the two amines via modulating the metabolic stability and lipophilicity of the compounds. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.03.062
• 作为产物：
  描述：

  4-(4-(4-bromobenzyl)-5-mercapto-4H-1,2,4-triazol-3-yl)butan-1-ol 在 四(三苯基膦)钯 、 草酰氯 、 双氧水 、 三乙酰氧基硼氢化钠 、 caesium carbonate 、 溶剂黄146 、 二甲基亚砜 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 11.08h， 生成 N,N-diethyl-4-(4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)butan-1-amine
  参考文献：
  名称：

  Triazole derivatives: A series of Darapladib analogues as orally active Lp-PLA2 inhibitors

  摘要：

  This Letter reports our efforts towards the optimization of our previously identified series of imidazole and triazole derivatives that lead to the discovery of a series of orally active Lp-PLA(2) inhibitors in C57 mice. These inhibitors are characterized by the presence of a diamine side chain in the molecules, such as 2c, 2f, and 4a. The introduction of the terminal-end amine succeeded in maintaining the in vitro activities at sub-nanomolar levels. The vivo activities could be greatly affected by variations in the two amines via modulating the metabolic stability and lipophilicity of the compounds. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.03.062