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

• ChemBase编号: 706984
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnccc1)Cc1c(c2occc2)cccc1
• Canonical SMILES: c1ccc(cn1)C1N(CCc2c1nc[nH]2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C22H20N4O/c1-2-7-18(20-8-4-12-27-20)17(5-1)14-26-11-9-19-21(25-15-24-19)22(26)16-6-3-10-23-13-16/h1-8,10,12-13,15,22H,9,11,14H2,(H,24,25)
• InChIKey: PBPXVOPNMMJTMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9382925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8206875
• LogD (pH = 7.4): 2.7005632
• Log P: 2.7595346
• 摩尔折射率: 104.6715 cm^3
• 极化性: 41.35891 Å^3
• 极化表面积: 57.95 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: 2.01
• LOG S: -1.21
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4