4-[4-(4-{4-[(2R,4S)-2-(2,4-Dichloro-phenyl)-2-imidazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2,5-dimethyl-2,4-dihydro-[1,2,4]triazol-3-one | 89848-28-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-[4-(4-{4-[(2R,4S)-2-(2,4-Dichloro-phenyl)-2-imidazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2,5-dimethyl-2,4-dihydro-[1,2,4]triazol-3-one
• 英文别名: 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2,5-dimethyl-1,2,4-triazol-3-one
• CAS: 89848-28-2
• 化学式: C₃₄H₃₅Cl₂N₇O₄
• 分子量: 676.602
• InChiKey: KTVKQRSDDRMDQU-NHZFLZHXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.06
• 重原子数：
  47.0
• 可旋转键数：
  9.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  91.81
• 氢给体数：
  0.0
• 氢受体数：
  11.0

反应信息

• 作为产物：
  描述：

  4-{4-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-phenyl}-2,5-dimethyl-2,4-dihydro-[1,2,4]triazol-3-one 在 氢溴酸 、 sodium hydride 作用下， 反应 4.0h， 生成 4-[4-(4-{4-[(2R,4S)-2-(2,4-Dichloro-phenyl)-2-imidazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2,5-dimethyl-2,4-dihydro-[1,2,4]triazol-3-one
  参考文献：
  名称：

  Antimycotic azoles. 7. Synthesis and antifungal properties of a series of novel triazol-3-ones

  摘要：

  A series of novel triazol-3-ones have been synthesized, and their in vitro and in vivo antifungal properties are reported. Compound 68 (itraconazole), which displays a pronounced oral activity against vaginal candidosis in rats and against microsporosis in guinea pigs, has been selected for clinical evaluation.

  DOI：

  10.1021/jm00373a015