5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 641831
• 分子式: C12H13N3O3
• 平均质量: 247.24992
• 单一同位素质量: 247.09569129
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cocc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cocc1
• InChI: InChI=1S/C12H13N3O3/c16-12(17)11-10-9(13-7-14-10)1-3-15(11)5-8-2-4-18-6-8/h2,4,6-7,11H,1,3,5H2,(H,13,14)(H,16,17)
• InChIKey: FAUYUEYKBBURSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(furan-3-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-(3-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0186605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5462517
• LogD (pH = 7.4): -1.7686632
• Log P: -1.444872
• 摩尔折射率: 63.4369 cm^3
• 极化性: 24.103512 Å^3
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.66
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 3