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

• ChemBase编号: 523492
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCCCO)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OCCCCCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-24-17(14-7-3-4-8-15(14)20)23-16-11-13(12-22-18(16)24)19(26)21-9-5-2-6-10-25/h3-4,7-8,11-12,25H,2,5-6,9-10H2,1H3,(H,21,26)
• InChIKey: QPFNGYSIWVGGGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6678321
• LogD (pH = 7.4): 2.6678894
• Log P: 2.66789
• 摩尔折射率: 111.9457 cm^3
• 极化性: 39.662266 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -4.37
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7