3-(3-benzyl-1H-1,2,4-triazol-5-yl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 686880
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(c2nc(n[nH]2)Cc2ccccc2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H16N4O/c1-10-8-11(2)17-16(21)14(10)15-18-13(19-20-15)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,17,21)(H,18,19,20)
• InChIKey: ODIMISSRMYQIHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(5-benzyl-2H-1,2,4-triazol-3-yl)-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 6.4416585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7120228
• LogD (pH = 7.4): 1.8527601
• Log P: 2.7576616
• 摩尔折射率: 84.2835 cm^3
• 极化性: 30.566872 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.97
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3