ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propanoate

• ChemBase编号: 225621
• 分子式: C15H18N2O6
• 平均质量: 322.31322
• 单一同位素质量: 322.11648631
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cn(nc1)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1cnn(c1)C
• InChI: InChI=1S/C15H18N2O6/c1-3-22-13(20)5-11(9-6-16-17(2)7-9)15-14(21)12(19)4-10(8-18)23-15/h4,6-7,11,18,21H,3,5,8H2,1-2H3
• InChIKey: HJGKCHPONZSXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propanoate
• IUPAC传统名: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate

登记号

• PubChem SID: 164281531
• PubChem CID: 71753402

理论计算性质

• Acid pKa: 8.973452
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22245474
• LogD (pH = 7.4): -0.23366338
• Log P: -0.22222118
• 摩尔折射率: 94.8629 cm^3
• 极化性: 30.846796 Å^3
• 极化表面积: 110.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds