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

• ChemBase编号: 548787
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(c(=O)c(cn(c1)Cc1c(n(nc1)CC)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(Cc2cnn(c2C)CC)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-4-24-15(3)16(11-22-24)12-23-13-18(21(26)27-5-2)20(25)19(14-23)28-17-9-7-6-8-10-17/h6-11,13-14H,4-5,12H2,1-3H3
• InChIKey: UGLHNQSEWAICRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2455857
• LogD (pH = 7.4): 3.2458057
• Log P: 3.2458086
• 摩尔折射率: 118.1447 cm^3
• 极化性: 40.11709 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.58
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 8