5-hydroxy-4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4H-pyran-2-carboxamide

• ChemBase编号: 469792
• 分子式: C16H13N3O4
• 平均质量: 311.29212
• 单一同位素质量: 311.09060591
• SMILES: c1(cc(=O)c(co1)O)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1occ(c(=O)c1)O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H13N3O4/c20-13-8-15(23-10-14(13)21)16(22)17-9-11-3-1-4-12(7-11)19-6-2-5-18-19/h1-8,10,21H,9H2,(H,17,22)
• InChIKey: VEYQGZCHURWNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4H-pyran-2-carboxamide
• IUPAC传统名: 5-hydroxy-4-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyran-2-carboxamide
• 别名: 5-hydroxy-4-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.26595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1988752
• LogD (pH = 7.4): 1.1931344
• Log P: 1.1990068
• 摩尔折射率: 84.9014 cm^3
• 极化性: 31.69619 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.86
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4