4[2-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-ylmethyl)butyl]benzonitrile | 122023-64-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 4[2-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-ylmethyl)butyl]benzonitrile
• 英文别名: 4-[2-(4-Chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-ylmethyl)butyl]benzonitrile
• CAS: 122023-64-7
• 化学式: C₂₂H₂₀ClN₇O
• 分子量: 433.9
• InChiKey: YYUXMHVPXRRQGQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  105
• 氢给体数：
  1
• 氢受体数：
  6

文献信息

• Heterocyclic Compounds
  申请人：IMPERIAL CHEMICAL INDUSTRIES PLC

  公开号：EP0299684A1

  公开（公告）日：1989-01-18

  A 2-propanol derivative of the formula I, wherein R' and R5, which may be the same or different, are each a triazolyl, imidazolyl, pyridyl or pyrimidinyl radical; R2, R3 and R4, which may be the same or different, are each a hydrogen atom, a 1-6C alkyl, halogenoalkyl or alkoxy radical, a 3-8C cycloalkyl radical, or a phenyl, naphthyl, phenoxy, naphthyloxy or phenyl(1-6C alkyl) radical, in each of which the aryl group optionally bears one or more substituents selected from halogen atoms, amino, carboxamido, cyano and nitro radicals, 1-6C alkyl, halogenoalkyl, alkoxy, halogenoalkoxy and alkylamino radicals, 3-8C cycloalkyl radicals, di(1-6C alkyl)amino radicals and 2-6C alkoxycarbonyl radicals; R6 is a phenyl or naphthyl radical optionally bearing one or more substituents as defined above; X is a direct bond, an alkylene, alkenylene or alkynylene radical, or an oxyalkylene or thioalkylene radical wherein respectively the oxygen or sulphur atom is bonded to R6 or a phenylalkenylene radical in which the phenyl group bears one or more substituents as defined above for R6; and Y is a hydrogen or halogen atom, a hydroxy, cyano or carbamoyl radical, or a phenyl(1-6C alkoxy) radical in which the phenyl group bears one or more substituents as defined above for R6; provided that, when Y is a cyano or carbamoyl radical, neither R2, R3 nor R4 may be an alkoxy or aryloxy radical, and either R2 is a hydrogen atom, or R3 and R4 are both hydrogen atoms; and provided that, when R' and R5 are each a 1,2,4-triazol-1-yl radical, R2 is , hydrogen and Y is a hydroxy radical, R3 arid R4 may not be hydrogen or methyl when X is a direct bond, and R3 and R4- may not be hydrogen when X is a methylene radical; and for those compounds which contain a basic nitrogen atom, the pharmaceutically acceptable acid addition salts thereof.

  式 I 的 2-丙醇衍生物，其中 R'和 R5（可以相同或不同）各自是三唑基、咪唑基、吡啶基或嘧啶基；R2、R3 和 R4（可以相同或不同）各自是氢原子、1-6C 烷基、卤代烷基或烷氧基、3-8C 环烷基或苯基、萘基、苯氧基、萘氧基或苯基（1-6C 烷基）基、其中每个芳基任选带有一个或多个选自卤素原子、氨基、羧基、氰基和硝基、1-6C 烷基、卤代烷基、烷氧基、卤代烷氧基和烷基氨基、3-8C 环烷基、二（1-6C 烷基）氨基和 2-6C 烷氧基羰基的取代基；R6 是苯基或萘基，可选择带有一个或多个如上定义的取代基；X 是直接键、亚烷基、亚烯基或亚炔基，或氧亚烷基或硫代亚烷基，其中氧原子或硫原子分别与 R6 或苯基亚烯基键合，其中苯基带有一个或多个如上文对 R6 所定义的取代基；以及 Y 是氢原子或卤素原子、羟基、氰基或氨基甲酰基，或苯基（1-6C 烷氧基）基，其中苯基带有一个或多个如上文对 R6 所定义的取代基；但当 Y 为氰基或氨基甲酰基时，R2、R3 或 R4 均不得为烷氧基或芳氧基基，且 R2 为氢原子，或 R3 和 R4 均为氢原子；当 R'和 R5 各为 1,2,4-三唑-1-基时，R2 为氢原子，Y 为羟基，当 X 为直接键时，R3 和 R4 不得为氢原子或甲基，当 X 为亚甲基时，R3 和 R4- 不得为氢原子。
• US4957934A
  申请人：——

  公开号：US4957934A

  公开（公告）日：1990-09-18