2-(4-methoxyphenyl)-5,8,8-trimethyl-6,7,8,9-tetrahydropyrazolo[2,3-a]quinazolin-6-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: 2-(4-methoxyphenyl)-5,8,8-trimethyl-6,7,8,9-tetrahydropyrazolo[2,3-a]quinazolin-6-one
• 英文别名: 2-(4-Methoxyphenyl)-5,8,8-trimethyl-6,7,8,9-tetrahydropyrazolo[2,3-a]quinazolin-6-one；2-(4-methoxyphenyl)-5,8,8-trimethyl-7,9-dihydropyrazolo[1,5-a]quinazolin-6-one
• 化学式: C₂₀H₂₁N₃O₂
• 分子量: 335.406
• InChiKey: PKMOROINTLWDLZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  56.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-乙酰基-5,5-二甲基-1,3-环己二酮 、 5-氨基-3-(4-甲氧基苯基)-1H-吡唑 反应 0.03h， 以80%的产率得到2-(4-methoxyphenyl)-5,8,8-trimethyl-6,7,8,9-tetrahydropyrazolo[2,3-a]quinazolin-6-one
  参考文献：
  名称：

  Four 2-aryl-8,8-dimethyl-6,7,8,9-tetrahydropyrazolo[2,3-a]quinazolin-6-ones: isolated molecules, hydrogen-bonded dimers, and π-stacked chains of hydrogen-bonded dimers

  摘要：

  In each of the three compounds 2-(4-chlorophenyl)-5,8,8-trimethyl-6,7,8,9- tetrahydropyrazolo[ 2,3-a] quinazolin-6-one, C19H18ClN3O, ( I), 2-(4-methoxyphenyl)-5,8,8-trimethyl-6,7,8,9-tetrahydropyrazolo[ 2,3-a] quinazolin-6-one, C20H21N3O2, (II), and 8,8-dimethyl-2-(4-methylphenyl)-6,7,8,9-tetrahydropyrazolo[ 2,3- a] quinazolin-6-one monohydrate, C19H19N3O center dot H2O, (IV), the non-aromatic carbocyclic ring adopts a half-chair conformation, while in 2-(4-chlorophenyl)-8,8-dimethyl-5-phenyl- 6,7,8,9-tetrahydropyrazolo[2,3-a] quinazolin-6-one, C24H20ClN3O, (III), the corresponding ring adopts a conformation intermediate between the envelope and screw - boat forms. The structure of ( I) consists of isolated molecules, while that of ( II) contains dimers formed by C - H center dot center dot center dot O hydrogen bonds. In ( III), dimers formed by C - H center dot center dot center dot O hydrogen bonds are linked into chains by means of an aromatic pi-pi stacking interaction, while in the monohydrate, ( IV), the heterocyclic molecules and the water molecules are linked by O - H center dot center dot center dot O and O - H center dot center dot center dot N hydrogen bonds to form centrosymmetric four-component aggregates.

  DOI：

  10.1107/s0108270106017598