2-[5-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 561280
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(nc(n1)CC(=O)N)c1cc(=O)n(cc1)C)Cc1c(C)cccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccn(c(=O)c1)C)Cc1ccccc1C
• InChI: InChI=1S/C18H19N5O2/c1-12-5-3-4-6-14(12)11-23-18(20-16(21-23)10-15(19)24)13-7-8-22(2)17(25)9-13/h3-9H,10-11H2,1-2H3,(H2,19,24)
• InChIKey: JCMJOSRJUCSVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(1-methyl-2-oxopyridin-4-yl)-1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2-methylbenzyl)-5-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.674117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9982978
• LogD (pH = 7.4): 1.998298
• Log P: 1.998298
• 摩尔折射率: 107.3182 cm^3
• 极化性: 35.394913 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.04
• 极化表面积: 95.8 Å^2
• 可自由旋转的化学键: 5