5-(2,5-dimethylfuran-3-carbonyl)-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 638731
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccc(cc2)OC)c(oc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H21N3O3/c1-12-10-16(13(2)26-12)20(24)23-9-8-17-18(11-23)22-19(21-17)14-4-6-15(25-3)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H,21,22)
• InChIKey: FLWDIVMYCNNYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-carbonyl)-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(2,5-dimethylfuran-3-carbonyl)-2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2,5-dimethyl-3-furoyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.80445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8349841
• LogD (pH = 7.4): 2.0917525
• Log P: 2.0963686
• 摩尔折射率: 109.6501 cm^3
• 极化性: 37.542603 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: 2.87
• LOG S: -4.21
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3