3-(2-ethoxyethyl)-2-oxo-1-(prop-2-en-1-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 471646
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC=C)CCOCC
• Canonical SMILES: C=CCn1c(=O)n(c2c1cc(cn2)C(=O)O)CCOCC
• InChI: InChI=1S/C14H17N3O4/c1-3-5-16-11-8-10(13(18)19)9-15-12(11)17(14(16)20)6-7-21-4-2/h3,8-9H,1,4-7H2,2H3,(H,18,19)
• InChIKey: BZBQNZNGTCMEIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7185054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4703563
• LogD (pH = 7.4): -1.9871852
• Log P: 1.3108585
• 摩尔折射率: 76.5942 cm^3
• 极化性: 28.615732 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.98
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 7