2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzonitrile

• ChemBase编号: 638216
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1c(C#N)cccc1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C21H18N4O2/c1-27-16-8-6-14(7-9-16)20-23-18-10-11-25(13-19(18)24-20)21(26)17-5-3-2-4-15(17)12-22/h2-9H,10-11,13H2,1H3,(H,23,24)
• InChIKey: OGGHOHFGLWBDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzonitrile
• IUPAC传统名: 2-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzonitrile
• 别名: 2-{[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 11.80445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1517122
• LogD (pH = 7.4): 2.4084806
• Log P: 2.4130967
• 摩尔折射率: 112.5589 cm^3
• 极化性: 38.970165 Å^3
• 极化表面积: 82.01 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.24
• 极化表面积: 82.01 Å^2
• 可自由旋转的化学键: 3