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

• ChemBase编号: 596255
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c12C(C(=O)NCc3ccc(n4ncnc4)cc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H17N7O/c24-16(15-14-13(5-6-18-15)20-9-21-14)19-7-11-1-3-12(4-2-11)23-10-17-8-22-23/h1-4,8-10,15,18H,5-7H2,(H,19,24)(H,20,21)
• InChIKey: VPDIOEHNHYZLDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.881711
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4785966
• LogD (pH = 7.4): -0.33931714
• Log P: -0.23939186
• 摩尔折射率: 89.8835 cm^3
• 极化性: 34.064686 Å^3
• 极化表面积: 100.52 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: 5
• 质子供体: 3
• Log P: -1.49
• LOG S: -1.6
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4