1-benzyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 653751
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1nnn(c1C)Cc1ccccc1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H19N7O/c1-15-18(24-25-27(15)13-16-6-3-2-4-7-16)20(28)23-12-17-8-5-9-22-19(17)26-11-10-21-14-26/h2-11,14H,12-13H2,1H3,(H,23,28)
• InChIKey: UHICYKKQJOFIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-benzyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.011694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8178344
• LogD (pH = 7.4): 2.2449741
• Log P: 2.268854
• 摩尔折射率: 127.4014 cm^3
• 极化性: 39.180428 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 0.85
• LOG S: -2.65
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6