5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 530097
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: N1(C(=O)c2oc(cc2)c2ccc(cc2)OC)Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H17N3O3/c1-23-13-4-2-12(3-5-13)16-6-7-17(24-16)18(22)21-9-8-14-15(10-21)20-11-19-14/h2-7,11H,8-10H2,1H3,(H,19,20)
• InChIKey: GEVZFFDVULLRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[5-(4-methoxyphenyl)-2-furoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6285382
• LogD (pH = 7.4): 1.1430416
• Log P: 1.1597033
• 摩尔折射率: 89.1403 cm^3
• 极化性: 34.6987 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.96
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3