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

• ChemBase编号: 697335
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C19H19N3O3/c1-12-2-7-18(25-12)14-5-3-13(4-6-14)9-22-10-16-15(20-11-21-16)8-17(22)19(23)24/h2-7,11,17H,8-10H2,1H3,(H,20,21)(H,23,24)
• InChIKey: OAPBKSTZIRLRAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7912534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7086041
• LogD (pH = 7.4): -0.4974417
• Log P: -0.44597396
• 摩尔折射率: 93.2841 cm^3
• 极化性: 36.82042 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: 2.2
• LOG S: -5.61
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 4