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

• ChemBase编号: 447880
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1cc(c(cc1)C)O)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C21H21N3O3/c1-13-3-4-15(11-19(13)25)21(26)24-10-9-17-18(12-24)23-20(22-17)14-5-7-16(27-2)8-6-14/h3-8,11,25H,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: GDMYTBAIVPBFAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.195561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.505385
• LogD (pH = 7.4): 2.7553995
• Log P: 2.7668564
• 摩尔折射率: 113.8594 cm^3
• 极化性: 39.506973 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.2
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3