6-[1-(4-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 476953
• 分子式: C15H13ClN4O
• 平均质量: 300.74292
• 单一同位素质量: 300.07778874
• SMILES: n1(c(nc(n1)C)c1[nH]c(=O)ccc1)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)n1nc(nc1c1cccc(=O)[nH]1)C
• InChI: InChI=1S/C15H13ClN4O/c1-9-8-11(16)6-7-13(9)20-15(17-10(2)19-20)12-4-3-5-14(21)18-12/h3-8H,1-2H3,(H,18,21)
• InChIKey: UBFWDHYQGJGYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 6-[1-(4-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.336602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5170944
• LogD (pH = 7.4): 2.5166428
• Log P: 2.5171018
• 摩尔折射率: 85.2118 cm^3
• 极化性: 31.1856 Å^3
• 极化表面积: 59.81 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: 2.92
• LOG S: -3.89
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2