5-methyl-2-phenyl-3,6,7,8,9,10-hexahydrocyclohepta[d]pyrazolo[3,4-b]pyridin-1(2H)-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-methyl-2-phenyl-3,6,7,8,9,10-hexahydrocyclohepta[d]pyrazolo[3,4-b]pyridin-1(2H)-one
• 英文别名: 5-Methyl-2-phenyl-3,6,7,8,9,10-hexahydrocyclo-hepta[d]pyrazolo[3,4-b]pyridin-1(2h)-one；8-methyl-4-phenyl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-3-one
• 化学式: C₁₈H₁₉N₃O
• 分子量: 293.368
• InChiKey: AQSAMVICZVVXKG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  45.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-氨基-1-苯基-2-吡唑啉-5-酮 、 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 24.5h， 以69%的产率得到5-methyl-2-phenyl-3,6,7,8,9,10-hexahydrocyclohepta[d]pyrazolo[3,4-b]pyridin-1(2H)-one
  参考文献：
  名称：

  Synthesis and alkylation of pyrazolo[3,4-c]isoquinolines and hexahydrocyclohepta[d]pyrazolo[3,4-b]pyridines

  摘要：

  The condensation of 1-acyl-2-(morpholin-4-yl)cycloalkenes with 3-amino-1-phenyl-1H-pyrazol-5(4H)-ones gave the corresponding 2,3,6,7,8,9-hexahydropyrazolo[3,4-c]isoquinoline and 3,6,7,8,9,10-hexahydrocyclohepta[ d]pyrazolo[3,4-b]pyridine derivatives. Alkylation of 2,3,6,7,8,9-hexahydropyrazolo[3,4-c]-isoquinolines with alkyl halides occurred at the nitrogen atom in the 3-position. The structure of 7-methyl-2,5-diphenyl-2,3,6,7,8,9-hexahydro-1H-pyrazolo[3,4-c]isoquinolin-1-one was proved by X-ray analysis.

  DOI：

  10.1134/s1070428013090224

文献信息

• Synthesis and alkylation of pyrazolo[3,4-c]isoquinolines and hexahydrocyclohepta[d]pyrazolo[3,4-b]pyridines
  作者：I. V. Dyachenko、E. B. Rusanov、M. V. Vovk

  DOI：10.1134/s1070428013090224

  日期：2013.9

  The condensation of 1-acyl-2-(morpholin-4-yl)cycloalkenes with 3-amino-1-phenyl-1H-pyrazol-5(4H)-ones gave the corresponding 2,3,6,7,8,9-hexahydropyrazolo[3,4-c]isoquinoline and 3,6,7,8,9,10-hexahydrocyclohepta[ d]pyrazolo[3,4-b]pyridine derivatives. Alkylation of 2,3,6,7,8,9-hexahydropyrazolo[3,4-c]-isoquinolines with alkyl halides occurred at the nitrogen atom in the 3-position. The structure of 7-methyl-2,5-diphenyl-2,3,6,7,8,9-hexahydro-1H-pyrazolo[3,4-c]isoquinolin-1-one was proved by X-ray analysis.