2-ethylsulfanyl-7-(4-methylphenyl)-4-phenylpyrazolo[1,5-a][1,3,5]triazine | 1123877-32-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-ethylsulfanyl-7-(4-methylphenyl)-4-phenylpyrazolo[1,5-a][1,3,5]triazine
• 英文别名: 2-Ethylsulfanyl-7-(4-methylphenyl)-4-phenylpyrazolo[1,5-a][1,3,5]triazine
• CAS: 1123877-32-6
• 化学式: C₂₀H₁₈N₄S
• 分子量: 346.456
• InChiKey: QIIAQAWCVIHBNK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  68.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  benzoyl-dithiocarbonimidic acid diethyl ester 、 5-氨基-3-(4-甲基苯基)吡唑 反应 0.25h， 以60%的产率得到2-ethylsulfanyl-7-(4-methylphenyl)-4-phenylpyrazolo[1,5-a][1,3,5]triazine
  参考文献：
  名称：

  Three 4,7-diaryl-2-ethylsulfanylpyrazolo[1,5-a][1,3,5]triazines

  摘要：

  The molecular dimensions of 2-ethylsulfanyl-7-(4-methylphenyl)4-phenylpyrazolo[1,5-a][1,3,5] triazine, C20H18N4S, (I), 7-(4-chlorophenyl)-2-ethylsulfanyl-4-phenylpyrazolo[1,5a][1,3,5] triazine, C19H15ClN4S, (II), and 4,7-bis(4-chlorophenyl)2-(ethylsulfanyl) pyrazolo[1,5-a][1,3,5] triazine, C19H14Cl2N4S, (III), show evidence for some aromatic delocalization in the pyrazole rings. The conformations adopted by the ethylsulfanyl substituents are different in all three compounds. There are no hydrogen bonds in any of the crystal structures, but pairs of molecules in (II) and (III) are linked into centrosymmetric dimers by pi-stacking interactions.

  DOI：

  10.1107/s0108270107064074

文献信息

• Three 4,7-diaryl-2-ethylsulfanylpyrazolo[1,5-<i>a</i>][1,3,5]triazines
  作者：Henry Insuasty、Paola Mier、Gina Suarez、John N. Low、Justo Cobo、Christopher Glidewell

  DOI：10.1107/s0108270107064074

  日期：2008.1.15

  The molecular dimensions of 2-ethylsulfanyl-7-(4-methylphenyl)4-phenylpyrazolo[1,5-a][1,3,5] triazine, C20H18N4S, (I), 7-(4-chlorophenyl)-2-ethylsulfanyl-4-phenylpyrazolo[1,5a][1,3,5] triazine, C19H15ClN4S, (II), and 4,7-bis(4-chlorophenyl)2-(ethylsulfanyl) pyrazolo[1,5-a][1,3,5] triazine, C19H14Cl2N4S, (III), show evidence for some aromatic delocalization in the pyrazole rings. The conformations adopted by the ethylsulfanyl substituents are different in all three compounds. There are no hydrogen bonds in any of the crystal structures, but pairs of molecules in (II) and (III) are linked into centrosymmetric dimers by pi-stacking interactions.