estazolam

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: estazolam
• 英文别名: 8-Chloro-6-phenyl-3,4-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-11-ium
• 化学式: C₁₆H₁₁ClN₄*H
• 分子量: 295.751
• InChiKey: CDCHDCWJMGXXRH-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  44.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  estazolam 在 diclazuril 作用下， 反应 96.0h， 生成
  参考文献：
  名称：

  1,4-苯二氮卓类药物在酸性介质中的行为。VI。estazolam的氢交换反应以及质子和碳13核磁共振谱。

  摘要：

  Estazolam deuterated in the triazole ring was isolated and its carbon-13 nuclear magnetic resonance signals were assigned in relation to those of estazolam. The coupling constant ratio, [numerical formula], for the triazole C-1 atom was 6.66. Rates of hydrogen exchange of estazolam with deuterium were measured at 23°C in acidic aqueous solution (0.5 N DCl) and in methanol-d4 contaning trifluoroacetic acid-d and triethylamine. The exchange reaction was accelerated in the presence of acid or base, indicating that the exchange occurs in a base-catalyzed reaction and that the triazole C-1 atom of estazolam behaves as an acid.

  DOI：

  10.1248/cpb.34.2994