4-(5-氯-2-甲氧基-苯基)-5-(2-三氟甲基-苯基)-2,4-二氢-[1,2,4]三唑-3-酮 | 1026229-72-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-(5-氯-2-甲氧基-苯基)-5-(2-三氟甲基-苯基)-2,4-二氢-[1,2,4]三唑-3-酮
• 英文名称: 4-(5-Chloro-2-methoxy-phenyl)-5-(2-trifluoromethyl-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
• 英文别名: 4-(5-chloro-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
• CAS: 1026229-72-0
• 化学式: C₁₆H₁₁ClF₃N₃O₂
• 分子量: 369.73
• InChiKey: LCMVBWJTOLCMGS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  53.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-(5-氯-2-甲氧基-苯基)-5-(2-三氟甲基-苯基)-2,4-二氢-[1,2,4]三唑-3-酮 在 吡啶盐酸盐 作用下， 反应 1.0h， 生成 4-(5-Chloro-2-hydroxy-phenyl)-5-(2-trifluoromethyl-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
  参考文献：
  名称：

  4,5-Diphenyltriazol-3-ones:  Openers of Large-Conductance Ca²⁺-Activated Potassium (Maxi-K) Channels

  摘要：

  A series of diphenyl-substituted heterocycles were synthesized and evaluated by electrophysiological techniques as openers of the cloned mammalian large-conductance, Call-activated potassium (maxi-K) channel. The series was designed from deannulation of known benzimidazolone maxi-K opener NS-004 (2) thereby providing an effective template for obtaining structure-activity-related information. The triazolone ring system was the most studied wherein 4,5-diphenyltriazol-3-one 6d (maxi-K = 158%) was identified as the optimal maxi-K channel opener.

  DOI：

  10.1021/jm010569q
• 作为产物：
  描述：

  2-三氟甲基苯甲酰氯 在 五氯化磷 、 三乙胺 、 肼 作用下， 以 四氢呋喃 、 苯 为溶剂， 反应 40.0h， 生成 4-(5-氯-2-甲氧基-苯基)-5-(2-三氟甲基-苯基)-2,4-二氢-[1,2,4]三唑-3-酮
  参考文献：
  名称：

  4,5-Diphenyltriazol-3-ones:  Openers of Large-Conductance Ca²⁺-Activated Potassium (Maxi-K) Channels

  摘要：

  A series of diphenyl-substituted heterocycles were synthesized and evaluated by electrophysiological techniques as openers of the cloned mammalian large-conductance, Call-activated potassium (maxi-K) channel. The series was designed from deannulation of known benzimidazolone maxi-K opener NS-004 (2) thereby providing an effective template for obtaining structure-activity-related information. The triazolone ring system was the most studied wherein 4,5-diphenyltriazol-3-one 6d (maxi-K = 158%) was identified as the optimal maxi-K channel opener.

  DOI：

  10.1021/jm010569q