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

• ChemBase编号: 853589
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cocc1)Cc1c(c2occc2)cccc1
• Canonical SMILES: o1ccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C21H19N3O2/c1-2-5-17(19-6-3-10-26-19)15(4-1)12-24-9-7-18-20(23-14-22-18)21(24)16-8-11-25-13-16/h1-6,8,10-11,13-14,21H,7,9,12H2,(H,22,23)
• InChIKey: HXBRBKNDTNLJNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9380665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9515721
• LogD (pH = 7.4): 3.02685
• Log P: 3.1174526
• 摩尔折射率: 99.3418 cm^3
• 极化性: 39.096466 Å^3
• 极化表面积: 58.2 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.99
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4