1-benzyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 667565
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cn(nc1)Cc1ccccc1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C20H19N7O/c28-20(16-10-23-27(12-16)11-14-4-2-1-3-5-14)26-7-6-17-18(13-26)25-19(24-17)15-8-21-22-9-15/h1-5,8-10,12H,6-7,11,13H2,(H,21,22)(H,24,25)
• InChIKey: CYKJKLSSHOBSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• IUPAC传统名: 1-benzyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazole
• 别名: 5-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0615336
• LogD (pH = 7.4): 1.1695327
• Log P: 1.1711888
• 摩尔折射率: 127.5775 cm^3
• 极化性: 39.61444 Å^3
• 极化表面积: 95.49 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: 2
• Log P: 0.49
• LOG S: -2.34
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 4