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

• ChemBase编号: 651611
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(c(=O)c(cn(c1)Cc1c(n(nc1)C)C)Oc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(Cc2cnn(c2C)C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C18H17N3O4/c1-12-13(8-19-20(12)2)9-21-10-15(18(23)24)17(22)16(11-21)25-14-6-4-3-5-7-14/h3-8,10-11H,9H2,1-2H3,(H,23,24)
• InChIKey: VMDNARRDQGSNFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7731583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40430546
• LogD (pH = 7.4): -1.1306821
• Log P: 2.0071583
• 摩尔折射率: 103.8784 cm^3
• 极化性: 34.36271 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 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: -3.75
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 5