2-(dimethylamino)-2-(2-methylphenyl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 727081
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(n[nH]c1CNC(=O)C(c1c(C)cccc1)N(C)C)c1ccncc1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1[nH]nc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H22N6O/c1-13-6-4-5-7-15(13)17(25(2)3)19(26)21-12-16-22-18(24-23-16)14-8-10-20-11-9-14/h4-11,17H,12H2,1-3H3,(H,21,26)(H,22,23,24)
• InChIKey: ZTZWHTZOJUKKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.9214272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3220412
• LogD (pH = 7.4): 1.7733359
• Log P: 1.7147255
• 摩尔折射率: 112.246 cm^3
• 极化性: 38.929413 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.66
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6