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

• ChemBase编号: 745608
• 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)CCc1c([nH]nc1C)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCc2c(C)n[nH]c2C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-4-27-21(26)18-12-24(11-10-17-14(2)22-23-15(17)3)13-19(20(18)25)28-16-8-6-5-7-9-16/h5-9,12-13H,4,10-11H2,1-3H3,(H,22,23)
• InChIKey: XNJOQWBRGKASGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.270327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1816926
• LogD (pH = 7.4): 3.1853096
• Log P: 3.185356
• 摩尔折射率: 107.5266 cm^3
• 极化性: 40.044243 Å^3
• 极化表面积: 84.52 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: 1
• Log P: 1.78
• LOG S: -3.5
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 8