2-(2-chlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 564949
• 分子式: C22H19ClN4O2
• 平均质量: 406.86486
• 单一同位素质量: 406.11965355
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCc1ccc(cc1)O)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C22H19ClN4O2/c1-27-20(17-4-2-3-5-18(17)23)26-19-12-15(13-25-21(19)27)22(29)24-11-10-14-6-8-16(28)9-7-14/h2-9,12-13,28H,10-11H2,1H3,(H,24,29)
• InChIKey: BMANCLAXMIMNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.504582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0455694
• LogD (pH = 7.4): 4.042289
• Log P: 4.04567
• 摩尔折射率: 122.8909 cm^3
• 极化性: 43.71128 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -5.08
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5