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

• ChemBase编号: 497896
• 分子式: C20H18ClN3O3
• 平均质量: 383.82822
• 单一同位素质量: 383.10366913
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1cc(c(cc1)O)Cl)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H18ClN3O3/c1-27-14-5-2-12(3-6-14)19-22-16-8-9-24(11-17(16)23-19)20(26)13-4-7-18(25)15(21)10-13/h2-7,10,25H,8-9,11H2,1H3,(H,22,23)
• InChIKey: SWNDKSMNZCRYDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.963937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.581042
• LogD (pH = 7.4): 2.280587
• Log P: 2.709399
• 摩尔折射率: 113.623 cm^3
• 极化性: 39.64347 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: 2.54
• LOG S: -3.59
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3