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

• ChemBase编号: 499997
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c12C(C(=O)NCc3c(n4nccc4)cccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C17H18N6O/c24-17(16-15-13(6-8-18-16)20-11-21-15)19-10-12-4-1-2-5-14(12)23-9-3-7-22-23/h1-5,7,9,11,16,18H,6,8,10H2,(H,19,24)(H,20,21)
• InChIKey: MJHCGCPWXHIHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[2-(pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(1H-pyrazol-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: 12.8843565
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.79203564
• LogD (pH = 7.4): 0.34720328
• Log P: 0.4471278
• 摩尔折射率: 90.7094 cm^3
• 极化性: 34.941376 Å^3
• 极化表面积: 87.63 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: 4
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.26
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4