ethyl 1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 689172
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(c(=O)c(cn(c1)CCc1n(cnn1)CC)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCc2nncn2CC)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C20H22N4O4/c1-3-24-14-21-22-18(24)10-11-23-12-16(20(26)27-4-2)19(25)17(13-23)28-15-8-6-5-7-9-15/h5-9,12-14H,3-4,10-11H2,1-2H3
• InChIKey: HBRPUZKWNFENJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0725586
• LogD (pH = 7.4): 2.0733113
• Log P: 2.0733209
• 摩尔折射率: 106.1857 cm^3
• 极化性: 39.269905 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.33
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 9