3-Phenyl-3,3a,4,5-tetrahydro-benzo[g]indazole-2-carboxylic acid amide

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: 3-Phenyl-3,3a,4,5-tetrahydro-benzo[g]indazole-2-carboxylic acid amide
• 英文别名: (3R)-3-phenyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-2-carboxamide；3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
• 化学式: C₁₈H₁₇N₃O
• 分子量: 291.352
• InChiKey: KAWVQCBEAFKMSA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  58.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-Phenyl-3,3a,4,5-tetrahydro-benzo[g]indazole-2-carboxylic acid amide 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以45%的产率得到cis-2-carbamoyl-3-phenyl-3,3a,4,5-tetrahydro-2H-benzindazole
  参考文献：
  名称：

  Isomerization of substituted tricyclic 4,5-dihydropyrazoles

  摘要：

  The acid and base catalyzed isomerization of some tricyclic 2-pyrazolines with N-Carbamoyl-, N-thiocarbamoyl- and N-phenyl substituents was investigated. Starting from cis or trans 3-H, 3a-H diastereomers, equilibrium mixtures of cis and tl ans diastereomers were prepared which were separated and subsequently studied by H-1 NMR and C-13 NMR spectroscopy. A mechanism for the isomerization of the pyrazolines is suggested, supported by a deuterium exchange at C-3a.

  DOI：

  10.1007/bf00807038

文献信息

• Isomerization of substituted tricyclic 4,5-dihydropyrazoles
  作者：T. L�r�nd、F. Aradi、�. Sz�ll�sy、G. T�th、T. K�nya

  DOI：10.1007/bf00807038

  日期：——

  The acid and base catalyzed isomerization of some tricyclic 2-pyrazolines with N-Carbamoyl-, N-thiocarbamoyl- and N-phenyl substituents was investigated. Starting from cis or trans 3-H, 3a-H diastereomers, equilibrium mixtures of cis and tl ans diastereomers were prepared which were separated and subsequently studied by H-1 NMR and C-13 NMR spectroscopy. A mechanism for the isomerization of the pyrazolines is suggested, supported by a deuterium exchange at C-3a.