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

• ChemBase编号: 459669
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccc(cc1)OC)Cc1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1ccccc1C
• InChI: InChI=1S/C21H23N3O/c1-15-5-3-4-6-17(15)13-24-12-11-19-20(23-14-22-19)21(24)16-7-9-18(25-2)10-8-16/h3-10,14,21H,11-13H2,1-2H3,(H,22,23)
• InChIKey: HOIIWGBDUBNMSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6071053
• LogD (pH = 7.4): 3.556569
• Log P: 3.6254852
• 摩尔折射率: 100.8057 cm^3
• 极化性: 38.711124 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.02
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4