(3-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}phenyl)methanol

• ChemBase编号: 331734
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: [nH]1c2c(nc1CC)cc(c1cc(CO)ccc1)cn2
• Canonical SMILES: CCc1[nH]c2c(n1)cc(cn2)c1cccc(c1)CO
• InChI: InChI=1S/C15H15N3O/c1-2-14-17-13-7-12(8-16-15(13)18-14)11-5-3-4-10(6-11)9-19/h3-8,19H,2,9H2,1H3,(H,16,17,18)
• InChIKey: UYNNOILAASDXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}phenyl)methanol
• IUPAC传统名: (3-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}phenyl)methanol
• 别名: [3-(2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 12.333568
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1112828
• LogD (pH = 7.4): 2.1127465
• Log P: 2.1127698
• 摩尔折射率: 73.7839 cm^3
• 极化性: 30.141047 Å^3
• 极化表面积: 61.8 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: 1.95
• LOG S: -2.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3