5-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 531898
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cc(c2oc(cc2)C)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H19N3O3/c1-12-5-6-16(25-12)14-4-2-3-13(9-14)10-22-8-7-15-17(21-11-20-15)18(22)19(23)24/h2-6,9,11,18H,7-8,10H2,1H3,(H,20,21)(H,23,24)
• InChIKey: HXXLHYYIVCPLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[3-(5-methyl-2-furyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4154027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07641336
• LogD (pH = 7.4): -0.09502342
• Log P: 0.0442307
• 摩尔折射率: 93.6003 cm^3
• 极化性: 36.742516 Å^3
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -5.33
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 4