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

• ChemBase编号: 829284
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(=O)c(cn(c1)Cc1c([nH]nc1C)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H21N3O4/c1-4-26-20(25)17-11-23(10-16-13(2)21-22-14(16)3)12-18(19(17)24)27-15-8-6-5-7-9-15/h5-9,11-12H,4,10H2,1-3H3,(H,21,22)
• InChIKey: CNFNPORXCUAXJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.039996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8938863
• LogD (pH = 7.4): 2.8966594
• Log P: 2.8966947
• 摩尔折射率: 102.7716 cm^3
• 极化性: 38.2808 Å^3
• 极化表面积: 84.52 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: 1
• Log P: 2.72
• LOG S: -4.2
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 7