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

• ChemBase编号: 568819
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(c1cn(nc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)C(c1cnn(c1)C)C
• InChI: InChI=1S/C20H21N3O4/c1-4-26-20(25)17-12-23(14(2)15-10-21-22(3)11-15)13-18(19(17)24)27-16-8-6-5-7-9-16/h5-14H,4H2,1-3H3
• InChIKey: OLSKAXXPDZVMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 3.1059384
• LogD (pH = 7.4): 3.1060135
• Log P: 3.1060145
• 摩尔折射率: 112.6652 cm^3
• 极化性: 38.357044 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7