4-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 726257
• 分子式: C21H20ClN5O
• 平均质量: 393.8694
• 单一同位素质量: 393.13563797
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C1CC1)C1CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1C1CC(=O)N(C1)Cc1cccnc1)C1CC1
• InChI: InChI=1S/C21H20ClN5O/c22-17-5-7-18(8-6-17)27-21(24-20(25-27)15-3-4-15)16-10-19(28)26(13-16)12-14-2-1-9-23-11-14/h1-2,5-9,11,15-16H,3-4,10,12-13H2
• InChIKey: JVYOYAVAVGDSLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0122771
• LogD (pH = 7.4): 3.0841167
• Log P: 3.0851338
• 摩尔折射率: 107.9154 cm^3
• 极化性: 41.475254 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.37
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5