5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3-diphenyl-1H-pyrazole

• ChemBase编号: 744133
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1(n(nc(c1)c1ccccc1)c1ccccc1)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1cc(nn1c1ccccc1)c1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C22H19N5O/c28-22(26-12-11-18-20(14-26)24-15-23-18)21-13-19(16-7-3-1-4-8-16)25-27(21)17-9-5-2-6-10-17/h1-10,13,15H,11-12,14H2,(H,23,24)
• InChIKey: OPLQCIARQQJINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3-diphenyl-1H-pyrazole
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3-diphenylpyrazole
• 别名: 5-[(1,3-diphenyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1976216
• LogD (pH = 7.4): 2.7121346
• Log P: 2.7287967
• 摩尔折射率: 108.2759 cm^3
• 极化性: 42.422703 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.22
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3