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

• ChemBase编号: 385647
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(c(=O)c(cn(c1)Cc1[nH]nc(c1)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(Cc2[nH]nc(c2)C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C19H19N3O4/c1-3-25-19(24)16-11-22(10-14-9-13(2)20-21-14)12-17(18(16)23)26-15-7-5-4-6-8-15/h4-9,11-12H,3,10H2,1-2H3,(H,20,21)
• InChIKey: IUFJKOXELJOZFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.592917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6159577
• LogD (pH = 7.4): 2.6171198
• Log P: 2.6171346
• 摩尔折射率: 97.4994 cm^3
• 极化性: 36.52227 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: 2.55
• LOG S: -3.96
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 7