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

• ChemBase编号: 551775
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)OCC)C2
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C16H19N3O3/c1-3-22-16(20)19-8-7-13-14(10-19)18-15(17-13)11-5-4-6-12(9-11)21-2/h4-6,9H,3,7-8,10H2,1-2H3,(H,17,18)
• InChIKey: CINHDYMLELIWLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.678065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4632349
• LogD (pH = 7.4): 1.6753354
• Log P: 1.678925
• 摩尔折射率: 92.539 cm^3
• 极化性: 32.1462 Å^3
• 极化表面积: 67.45 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: 2.07
• LOG S: -3.17
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4