N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 534213
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1(c2c(CNC(=O)C(n3ncnc3)C)cccn2)cncc1
• Canonical SMILES: CC(n1ncnc1)C(=O)NCc1cccnc1n1ccnc1
• InChI: InChI=1S/C14H15N7O/c1-11(21-10-16-8-19-21)14(22)18-7-12-3-2-4-17-13(12)20-6-5-15-9-20/h2-6,8-11H,7H2,1H3,(H,18,22)
• InChIKey: PEBFMDWWSQXNGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.681758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40872204
• LogD (pH = 7.4): 0.018616984
• Log P: 0.042489946
• 摩尔折射率: 102.1505 cm^3
• 极化性: 29.977125 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.36
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5