1-(2,2,2-Trifluoroethyl)-1H-imidazole-4-carboxylic acid | 1378717-34-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(2,2,2-Trifluoroethyl)-1H-imidazole-4-carboxylic acid
• 英文别名: 1-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid
• CAS: 1378717-34-0
• 化学式: C₆H₅F₃N₂O₂
• 分子量: 194.113
• InChiKey: KKFLFOPRRGBSNS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• 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：

  4-phenyldecahydroquinolin-4-ol 、 1-(2,2,2-Trifluoroethyl)-1H-imidazole-4-carboxylic acid 在 N-羟基-7-氮杂苯并三氮唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone
  参考文献：
  名称：

  Decahydroquinoline amides as highly selective CB2 agonists: Role of selectivity on in vivo efficacy in a rodent model of analgesia

  摘要：

  A novel series of decahydroquinoline CB2 agonists is described. Optimization of the amide substituent led to improvements in CB2/CB1 selectivity as well as physical properties. Two key compounds were examined in the rat CFA model of acute inflammatory pain. A moderately selective CB2 agonist was active in this model. A CB2 agonist lacking functional CB1 activity was inactive in this model despite high in vivo exposure both peripherally and centrally. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.078