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

• ChemBase编号: 487267
• 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)NCCCCO)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OCCCCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-23-16(13-6-2-3-7-14(13)19)22-15-10-12(11-21-17(15)23)18(25)20-8-4-5-9-24/h2-3,6-7,10-11,24H,4-5,8-9H2,1H3,(H,20,25)
• InChIKey: UHEJQZYASYZOKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2232635
• LogD (pH = 7.4): 2.2233207
• Log P: 2.2233214
• 摩尔折射率: 107.3447 cm^3
• 极化性: 37.823063 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 1.64
• LOG S: -3.85
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6