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

• ChemBase编号: 593507
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccc(NC(=O)C)cc1)Cc1c(ccc(c1)C)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1cc(C)ccc1O
• InChI: InChI=1S/C22H24N4O2/c1-14-3-8-20(28)17(11-14)12-26-10-9-19-21(24-13-23-19)22(26)16-4-6-18(7-5-16)25-15(2)27/h3-8,11,13,22,28H,9-10,12H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: WGTGETUUEAWHGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.100409
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.83412904
• LogD (pH = 7.4): 2.375039
• Log P: 2.564989
• 摩尔折射率: 111.1864 cm^3
• 极化性: 41.651955 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.03
• LOG S: -2.24
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4