2-oxo-1-(pent-2-yn-1-yl)-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 648828
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC#CCC)C(CC)CC
• Canonical SMILES: CCC#CCn1c2cc(cnc2n(c1=O)C(CC)CC)C(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-4-7-8-9-19-14-10-12(16(21)22)11-18-15(14)20(17(19)23)13(5-2)6-3/h10-11,13H,4-6,9H2,1-3H3,(H,21,22)
• InChIKey: IFODEDNGFIUQKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7181168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.815717
• LogD (pH = 7.4): 0.29909065
• Log P: 3.5972857
• 摩尔折射率: 87.5368 cm^3
• 极化性: 32.54195 Å^3
• 极化表面积: 73.74 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: -4.54
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 7