1-phenyl-8-phenylamino-1H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one | 1203084-51-8

• 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-phenyl-8-phenylamino-1H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one
• 英文别名: 1-phenyl-8-(phenylamino)-1H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one；12-anilino-3-phenyl-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
• CAS: 1203084-51-8
• 化学式: C₁₈H₁₃N₇O
• 分子量: 343.348
• InChiKey: ITPARAAFFPWFAH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  86.9
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 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 N,N'-二环己基碳二亚胺 作用下， 以 1,4-二氧六环 为溶剂， 反应 0.67h， 以26%的产率得到1-phenyl-8-phenylamino-1H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-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