1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
• 化学式: C₁₅H₁₈N₂O₃
• 分子量: 274.32
• InChiKey: ZZVNTJXTNJXMSA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  79.1
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone 、 对甲苯磺酰氯 在 三乙胺 作用下， 以 丙酮 为溶剂， 以57%的产率得到1-[4-(furan-2-yl)-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
• 作为产物：
  描述：

  2,4-Diacetyl-3-(furan-2-yl)-5-hydroxy-5-methylcyclohexan-1-one 在 一水合肼 作用下， 以 乙醇 为溶剂， 以79%的产率得到1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
  参考文献：
  名称：

  Synthesis and biological activity of substituted 7-aza-8-aza(oxa)-bicyclo[4.3.0]-6,9-nonadienes

  摘要：

  DOI：

  10.1007/bf02219464