5-(oxane-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 491978
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)C1CCOCC1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)C1CCOCC1
• InChI: InChI=1S/C13H17N3O4/c17-12(8-2-5-20-6-3-8)16-4-1-9-10(15-7-14-9)11(16)13(18)19/h7-8,11H,1-6H2,(H,14,15)(H,18,19)
• InChIKey: FZWDNFKCHCRQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxane-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(oxane-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-(tetrahydro-2H-pyran-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2306287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1298556
• LogD (pH = 7.4): -3.3799677
• Log P: -2.0480728
• 摩尔折射率: 69.3328 cm^3
• 极化性: 26.640305 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.47
• LOG S: -1.29
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2