N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 684179
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H20N6O/c1-24(18(25)17-16-14(7-8-19-17)20-11-21-16)10-13-9-15(23-22-13)12-5-3-2-4-6-12/h2-6,9,11,17,19H,7-8,10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: AIBIJCGVCCHGEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-methyl-N-[(3-phenyl-1H-pyrazol-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: 12.863723
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4262189
• LogD (pH = 7.4): 0.7364331
• Log P: 0.8422462
• 摩尔折射率: 95.5735 cm^3
• 极化性: 37.463116 Å^3
• 极化表面积: 89.7 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: -0.3
• LOG S: -2.71
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4