1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone | 459147-80-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone
• 英文别名: 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
• CAS: 459147-80-9
• 化学式: C₁₇H₁₉ClN₂O₂
• 分子量: 318.803
• InChiKey: TUSGHQTZYMNUON-UHFFFAOYSA-N

物化性质

• 沸点：
  519.0±50.0 °C(Predicted)
• 密度：
  1.291±0.06 g/cm3(Predicted)
• 溶解度：
  17.8 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  66
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone 、 对甲苯磺酰氯 在 三乙胺 作用下， 以 丙酮 为溶剂， 生成 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-1-(4-methylbenzenesulfonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]ethanone 、 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-1-(4-methylbenzenesulfonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]ethanone
  参考文献：
  名称：

  Completely Regioselective N-Tosylation of 5-Acetyl-4-aryl-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydroindazoles

  摘要：

  The reaction of 5-acetyl-4-aryl-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydroindazoles p-toluenesulfonyl chloride in boiling acetone in the presence of triethylamine was found to occur in a completely regioselective with the exclusive formation of 5-acetyl-4-aryl-6-hydroxy-3,6-dimethyl-1-(4-methylbenzenesulfonyl)-4,5,6,7-tetrahydroindazoles. The experimental results were confirmed by quantum chemical calculations. In silico biological activity evaluation of the synthesized compounds was performed.

  DOI：

  10.1134/s1070363220020048

文献信息

• Completely Regioselective N-Tosylation of 5-Acetyl-4-aryl-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydroindazoles
  作者：A. I. Ismiyev、V. V. Dotsenko、A. V. Bespalov、E. E. Netreba、A. M. Maharramov

  DOI：10.1134/s1070363220020048

  日期：2020.2

  The reaction of 5-acetyl-4-aryl-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydroindazoles p-toluenesulfonyl chloride in boiling acetone in the presence of triethylamine was found to occur in a completely regioselective with the exclusive formation of 5-acetyl-4-aryl-6-hydroxy-3,6-dimethyl-1-(4-methylbenzenesulfonyl)-4,5,6,7-tetrahydroindazoles. The experimental results were confirmed by quantum chemical calculations. In silico biological activity evaluation of the synthesized compounds was performed.