1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 849236
• 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)CCCc1c([nH]nc1C)C)Oc1ccccc1)C(=O)O
• Canonical SMILES: Cc1[nH]nc(c1CCCn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)C
• InChI: InChI=1S/C20H21N3O4/c1-13-16(14(2)22-21-13)9-6-10-23-11-17(20(25)26)19(24)18(12-23)27-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,21,22)(H,25,26)
• InChIKey: SGWFDDORAQRTBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8364055
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0094453
• LogD (pH = 7.4): -0.4438358
• Log P: 2.254383
• 摩尔折射率: 102.6099 cm^3
• 极化性: 37.95996 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 2.84
• LOG S: -3.91
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 7