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

• ChemBase编号: 741220
• 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)CC(n1nc(cc1C)C)C)Oc1ccccc1)C(=O)O
• Canonical SMILES: Cc1nn(c(c1)C)C(Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)C
• InChI: InChI=1S/C20H21N3O4/c1-13-9-14(2)23(21-13)15(3)10-22-11-17(20(25)26)19(24)18(12-22)27-16-7-5-4-6-8-16/h4-9,11-12,15H,10H2,1-3H3,(H,25,26)
• InChIKey: RZHKZGVAHWQLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.895009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0391662
• LogD (pH = 7.4): -0.5000756
• Log P: 2.2635949
• 摩尔折射率: 112.3651 cm^3
• 极化性: 37.95738 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 2.89
• LOG S: -3.95
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 6