4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzonitrile

• ChemBase编号: 566825
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1ccc(C#N)cc1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H18N4O2/c1-27-17-4-2-3-16(11-17)20-23-18-9-10-25(13-19(18)24-20)21(26)15-7-5-14(12-22)6-8-15/h2-8,11H,9-10,13H2,1H3,(H,23,24)
• InChIKey: SHTWZZXTYOWWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzonitrile
• IUPAC传统名: 4-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzonitrile
• 别名: 4-{[2-(3-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: 11.679023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1968324
• LogD (pH = 7.4): 2.4094946
• Log P: 2.4130967
• 摩尔折射率: 112.5589 cm^3
• 极化性: 38.970802 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: 1.8
• LOG S: -3.62
• 极化表面积: 82.01 Å^2
• 可自由旋转的化学键: 3