3-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile

• ChemBase编号: 466181
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1cc(C#N)ccc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1cccc(c1)C#N
• InChI: InChI=1S/C21H20N4O/c1-26-18-7-5-17(6-8-18)21-23-19-9-10-25(14-20(19)24-21)13-16-4-2-3-15(11-16)12-22/h2-8,11H,9-10,13-14H2,1H3,(H,23,24)
• InChIKey: ACFAVHJJCRARMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile
• 别名: 3-{[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 12.324036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2388618
• LogD (pH = 7.4): 2.832574
• Log P: 3.056501
• 摩尔折射率: 112.2298 cm^3
• 极化性: 39.4444 Å^3
• 极化表面积: 64.94 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: 1
• Log P: 2.76
• LOG S: -3.33
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 4