8-phenyl-3-phenylamino-1,8-dihydro-5H-pyrazolo[3,4-d][1,2,4]triazolo[4,3-a]pyrimidin-5-one | 1171808-98-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 8-phenyl-3-phenylamino-1,8-dihydro-5H-pyrazolo[3,4-d][1,2,4]triazolo[4,3-a]pyrimidin-5-one
• CAS: 1171808-98-2
• 化学式: C₁₈H₁₃N₇O
• 分子量: 343.348
• InChiKey: LGVQTGILVXDSAC-UHFFFAOYSA-N

物化性质

• 熔点：
  341-343 °C (decomp)(Solvent: Ethanol ; Dimethyl sulfoxide)
• 沸点：
  667.5±47.0 °C(Predicted)
• 密度：
  1.54±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  26.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  92.9
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  8-phenyl-3-phenylamino-1,8-dihydro-5H-pyrazolo[3,4-d][1,2,4]triazolo[4,3-a]pyrimidin-5-one 反应 0.08h， 以85%的产率得到1-phenyl-7-phenylamino-1,8-dihydro-4H-pyrazolo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidin-4-one
  参考文献：
  名称：

  Synthesis of arylamino-substituted pyrazolo[3,4-d][1,2,4]triazolo[4,3-a]pyrimidinones, pyrazolo[4,3-e][1,2,4]triazolo[4,3-a]pyrimidinones, and their thermal isomerization

  摘要：

  The reaction of 1-(4-oxo-1-R-5H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-arylthiosemicarbazides with methyl iodide gave rise to 1,2,4-triazolo-pyrazolopyrimidinones of linear structure, and with dicyclohexylcarbodiimide the products had angular and linear structure. The heating of compounds obtained higher than their melting point resulted in their isomerization into 7-aryl-amino-1-R-1,8-dihydro-4H-pyrazolo[3,4-d]-[1,2,4]triazolo[1,5-a]pyrimidin-4-ones.

  DOI：

  10.1134/s1070428010020235
• 作为产物：
  描述：

  1-(4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylthiosemicarbazide 在 sodium acetate 、 碘甲烷 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以98%的产率得到8-phenyl-3-phenylamino-1,8-dihydro-5H-pyrazolo[3,4-d][1,2,4]triazolo[4,3-a]pyrimidin-5-one
  参考文献：
  名称：

  Synthesis of arylamino-substituted pyrazolo[3,4-d][1,2,4]triazolo[4,3-a]pyrimidinones, pyrazolo[4,3-e][1,2,4]triazolo[4,3-a]pyrimidinones, and their thermal isomerization

  摘要：

  The reaction of 1-(4-oxo-1-R-5H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-arylthiosemicarbazides with methyl iodide gave rise to 1,2,4-triazolo-pyrazolopyrimidinones of linear structure, and with dicyclohexylcarbodiimide the products had angular and linear structure. The heating of compounds obtained higher than their melting point resulted in their isomerization into 7-aryl-amino-1-R-1,8-dihydro-4H-pyrazolo[3,4-d]-[1,2,4]triazolo[1,5-a]pyrimidin-4-ones.

  DOI：

  10.1134/s1070428010020235