3-(3-methylbutyl)-2-oxo-1-[2-(1H-pyrrol-1-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 709745
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCn1cccc1)CCC(C)C
• Canonical SMILES: CC(CCn1c(=O)n(c2c1ncc(c2)C(=O)O)CCn1cccc1)C
• InChI: InChI=1S/C18H22N4O3/c1-13(2)5-8-22-16-15(11-14(12-19-16)17(23)24)21(18(22)25)10-9-20-6-3-4-7-20/h3-4,6-7,11-13H,5,8-10H2,1-2H3,(H,23,24)
• InChIKey: CBKGBJMPICXPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-2-oxo-1-[2-(1H-pyrrol-1-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-(3-methylbutyl)-2-oxo-1-[2-(pyrrol-1-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-(3-methylbutyl)-2-oxo-1-[2-(1H-pyrrol-1-yl)ethyl]-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.71897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2051926
• LogD (pH = 7.4): -0.31188348
• Log P: 2.9859753
• 摩尔折射率: 93.8061 cm^3
• 极化性: 35.415096 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 3.56
• LOG S: -4.74
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 7