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

• ChemBase编号: 863482
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCOCCO)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OCCOCCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O3/c1-23-16(13-4-2-3-5-14(13)19)22-15-10-12(11-21-17(15)23)18(25)20-6-8-26-9-7-24/h2-5,10-11,24H,6-9H2,1H3,(H,20,25)
• InChIKey: HXFZZBCNMSEBBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.313047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5989656
• LogD (pH = 7.4): 1.5990226
• Log P: 1.5990235
• 摩尔折射率: 108.8782 cm^3
• 极化性: 38.533203 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.9
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7