4-(3-chlorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 757262
• 分子式: C13H13ClN4O2
• 平均质量: 292.72092
• 单一同位素质量: 292.07270336
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(=O)[nH]nc1C1CC(=O)N(C1)C
• InChI: InChI=1S/C13H13ClN4O2/c1-17-7-8(5-11(17)19)12-15-16-13(20)18(12)10-4-2-3-9(14)6-10/h2-4,6,8H,5,7H2,1H3,(H,16,20)
• InChIKey: TYUCWFYWHPQROY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(3-chlorophenyl)-5-(1-methyl-5-oxopyrrolidin-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3-chlorophenyl)-5-(1-methyl-5-oxopyrrolidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.208965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1718067
• LogD (pH = 7.4): 1.1657012
• Log P: 1.1718853
• 摩尔折射率: 73.2415 cm^3
• 极化性: 27.985468 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.21
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2