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

• ChemBase编号: 366837
• 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)C)Cc1c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1cc(C)ccc1O
• InChI: InChI=1S/C21H23N3O/c1-14-3-6-16(7-4-14)21-20-18(22-13-23-20)9-10-24(21)12-17-11-15(2)5-8-19(17)25/h3-8,11,13,21,25H,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: XCTGVXARRSBCNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.116669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8856018
• LogD (pH = 7.4): 3.5157776
• Log P: 3.775356
• 摩尔折射率: 101.3646 cm^3
• 极化性: 38.557697 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.28
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3