7-(β-dimethylaminovinyl)-2,3-diphenyl-4-oxo-2H,5H-pyrazolo[3,4-d]pyridazineenamine | 1394253-26-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 7-(β-dimethylaminovinyl)-2,3-diphenyl-4-oxo-2H,5H-pyrazolo[3,4-d]pyridazineenamine
• CAS: 1394253-26-9
• 化学式: C₂₁H₁₉N₅O
• 分子量: 357.415
• InChiKey: ULMQPDDVYJMGBM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.31
• 重原子数：
  27.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  66.81
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  7-(β-dimethylaminovinyl)-2,3-diphenyl-4-oxo-2H,5H-pyrazolo[3,4-d]pyridazineenamine 、 ethyl (phenylhydrazono)chloroacetate 在 三乙胺 作用下， 以 1,4-二氧六环 为溶剂， 反应 20.0h， 以60%的产率得到7-(1-phenyl-3-ethoxycarbonylpyrazol-4-yl)-2,3-diphenyl-4-oxo-2H,5H-pyrazolo[3,4-d]pyridazine
  参考文献：
  名称：

  Site-selectivity in hydrazinolysis of 3,4'-bis-(functionalized carbonyl)-4,3'-bis(pyrazolyl)ketones. A convenient synthesis of 4-(pyrazol-3-yl)-2H-pyrazolo[3,4-d]-pyridazines

  摘要：

  Reaction of hydrazine hydrate with 3,4-bis-(functionalized carbonyl)-4,3-bis(pyrazolyl)ketones proceeds regioselectively affording the corresponding 4-(pyrazol-3-yl)-2H-pyrazolo[3,4-d]pyridazine derivatives in high yields. The structures of the products were determined by spectroscopic and elemental analyses and supported by comparison with the possible isomers prepared by an independent route.

  DOI：

  10.3998/ark.5550190.0013.525
• 作为产物：
  描述：

  ethyl 3-acetyl-1,5-diphenyl-1H-pyrazole-4-carboxylate 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 60.0h， 生成 7-(β-dimethylaminovinyl)-2,3-diphenyl-4-oxo-2H,5H-pyrazolo[3,4-d]pyridazineenamine
  参考文献：
  名称：

  Site-selectivity in hydrazinolysis of 3,4'-bis-(functionalized carbonyl)-4,3'-bis(pyrazolyl)ketones. A convenient synthesis of 4-(pyrazol-3-yl)-2H-pyrazolo[3,4-d]-pyridazines

  摘要：

  Reaction of hydrazine hydrate with 3,4-bis-(functionalized carbonyl)-4,3-bis(pyrazolyl)ketones proceeds regioselectively affording the corresponding 4-(pyrazol-3-yl)-2H-pyrazolo[3,4-d]pyridazine derivatives in high yields. The structures of the products were determined by spectroscopic and elemental analyses and supported by comparison with the possible isomers prepared by an independent route.

  DOI：

  10.3998/ark.5550190.0013.525