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

• ChemBase编号: 705068
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12C(C(=O)NCCc3cn(nc3)c3ccccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H20N6O/c25-18(17-16-15(7-9-19-17)21-12-22-16)20-8-6-13-10-23-24(11-13)14-4-2-1-3-5-14/h1-5,10-12,17,19H,6-9H2,(H,20,25)(H,21,22)
• InChIKey: WMDJQLLGDJQZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(1-phenylpyrazol-4-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.886192
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5036986
• LogD (pH = 7.4): 0.63579804
• Log P: 0.735789
• 摩尔折射率: 95.4644 cm^3
• 极化性: 36.783825 Å^3
• 极化表面积: 87.63 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: 4
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.63
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5