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

• ChemBase编号: 408638
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(Cn1nccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(cc(c1=O)Oc1ccccc1)C(Cn1cccn1)C
• InChI: InChI=1S/C18H17N3O4/c1-13(10-21-9-5-8-19-21)20-11-15(18(23)24)17(22)16(12-20)25-14-6-3-2-4-7-14/h2-9,11-13H,10H2,1H3,(H,23,24)
• InChIKey: SAQLNSSHAJQJAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.784675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7192034
• LogD (pH = 7.4): -0.82713646
• Log P: 2.3365147
• 摩尔折射率: 102.6239 cm^3
• 极化性: 34.442883 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: 2.35
• LOG S: -3.29
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 6