1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 711117
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(Cc1[nH]nc(c1)C)C)C(=O)O
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)C
• InChI: InChI=1S/C19H19N3O4/c1-12-8-14(21-20-12)9-13(2)22-10-16(19(24)25)18(23)17(11-22)26-15-6-4-3-5-7-15/h3-8,10-11,13H,9H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: SDQURFRVAXEHFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8687158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.56106174
• LogD (pH = 7.4): -0.94561887
• Log P: 1.7947592
• 摩尔折射率: 97.2659 cm^3
• 极化性: 36.200108 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.61
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 6