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

• ChemBase编号: 762372
• 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)c1ccc(cc1)Cl)CC(=O)N1CCCC1
• Canonical SMILES: Clc1ccc(cc1)n1nc(n(c1=O)CC(=O)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H21ClN4O2/c22-17-8-10-18(11-9-17)26-21(28)25(15-20(27)24-12-4-5-13-24)19(23-26)14-16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-15H2
• InChIKey: MKZVTDZZVHYLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-(4-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-(4-chlorophenyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1,2,4-triazol-3-one
• 别名: 5-benzyl-2-(4-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: 41.17723 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: 4.34
• LOG S: -5.8
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5