3-benzyl-1-(2-chlorophenyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 538601
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1c(Cl)cccc1)CC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)Cn1c(Cc2ccccc2)nn(c1=O)c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN4O2/c22-17-10-4-5-11-18(17)26-21(28)25(15-20(27)24-12-6-7-13-24)19(23-26)14-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2
• InChIKey: YPBABMXPGBGQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-(2-chlorophenyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-benzyl-2-(2-chlorophenyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1,2,4-triazol-3-one
• 别名: 5-benzyl-2-(2-chlorophenyl)-4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 16.188354
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5080268
• LogD (pH = 7.4): 3.5080268
• Log P: 3.5080268
• 摩尔折射率: 107.5045 cm^3
• 极化性: 41.19674 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.42
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5