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

• ChemBase编号: 478289
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H23N3O2/c1-25-17-8-6-16(7-9-17)21-22-19-10-11-24(14-20(19)23-21)13-15-4-3-5-18(12-15)26-2/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: AIIFONDJEZGXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(3-methoxybenzyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

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): 1.1982057
• LogD (pH = 7.4): 2.80748
• Log P: 3.0427334
• 摩尔折射率: 112.9714 cm^3
• 极化性: 40.128414 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.51
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5