4-(5-Chloro-2-methoxy-phenyl)-5-(4-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | 202822-46-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-(5-Chloro-2-methoxy-phenyl)-5-(4-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
• 英文别名: 4-(5-chloro-2-methoxyphenyl)-3-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
• CAS: 202822-46-6
• 化学式: C₁₅H₁₁ClFN₃O₂
• 分子量: 319.723
• InChiKey: RTXGOSJKFJJWAQ-UHFFFAOYSA-N

物化性质

• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  53.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(5-Chloro-2-methoxy-phenyl)-5-(4-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one 在 吡啶盐酸盐 作用下， 反应 1.0h， 生成 4-(5-Chloro-2-hydroxyphenyl)-5-(4-fluorophenyl)-2,4-dihydro-3H-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：

  5-氯-2-甲氧基苯胺 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-Chloro-2-methoxy-phenyl)-5-(4-fluoro-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