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

• ChemBase编号: 474394
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCOC)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-23-16(13-6-3-4-7-14(13)19)22-15-10-12(11-21-17(15)23)18(24)20-8-5-9-25-2/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,20,24)
• InChIKey: GITFSYBAPBSCNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.41709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3490274
• LogD (pH = 7.4): 2.3490844
• Log P: 2.349085
• 摩尔折射率: 107.4513 cm^3
• 极化性: 37.894863 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.03
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6