N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 478145
• 分子式: C15H16N8O
• 平均质量: 324.34054
• 单一同位素质量: 324.14470717
• SMILES: c12C(C(=O)NCc3nc(n[nH]3)c3ccncc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C15H16N8O/c24-15(13-12-10(3-6-17-13)19-8-20-12)18-7-11-21-14(23-22-11)9-1-4-16-5-2-9/h1-2,4-5,8,13,17H,3,6-7H2,(H,18,24)(H,19,20)(H,21,22,23)
• InChIKey: KBVHNOYDBYLTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.811719
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0832694
• LogD (pH = 7.4): -1.0260147
• Log P: -1.0604113
• 摩尔折射率: 97.7904 cm^3
• 极化性: 33.198196 Å^3
• 极化表面积: 124.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -1.86
• LOG S: -1.29
• 极化表面积: 124.27 Å^2
• 可自由旋转的化学键: 4