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

• ChemBase编号: 593686
• 分子式: C16H15ClN4O2
• 平均质量: 330.7689
• 单一同位素质量: 330.08835342
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCO)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OCCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C16H15ClN4O2/c1-21-14(11-4-2-3-5-12(11)17)20-13-8-10(9-19-15(13)21)16(23)18-6-7-22/h2-5,8-9,22H,6-7H2,1H3,(H,18,23)
• InChIKey: LHVSRSYNBINAMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6459411
• LogD (pH = 7.4): 1.6459982
• Log P: 1.645999
• 摩尔折射率: 97.8347 cm^3
• 极化性: 34.14683 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 1.26
• LOG S: -2.81
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4