6-methyl-3-(1H-pyrazol-3-yl)-3,4-dihydro-2H-pyran-2,4-dione

• ChemBase编号: 122965
• 分子式: C9H8N2O3
• 平均质量: 192.17142
• 单一同位素质量: 192.05349213
• SMILES: C1(=O)C(C(=O)C=C(O1)C)c1n[nH]cc1
• Canonical SMILES: CC1=CC(=O)C(C(=O)O1)c1cc[nH]n1
• InChI: InChI=1S/C9H8N2O3/c1-5-4-7(12)8(9(13)14-5)6-2-3-10-11-6/h2-4,8H,1H3,(H,10,11)
• InChIKey: KROXEOZJGAFQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-(1H-pyrazol-3-yl)-3,4-dihydro-2H-pyran-2,4-dione
• IUPAC传统名: 6-methyl-3-(1H-pyrazol-3-yl)-3H-pyran-2,4-dione
• 别名: 6-methyl-3-(1H-pyrazol-3-yl)-2H-pyran-2,4(3H)-dione

登记号

• PubChem SID: 162217318
• PubChem CID: 42648467

理论计算性质

• Acid pKa: 0.5929037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.74556154
• LogD (pH = 7.4): -2.0695398
• Log P: 0.7377247
• 摩尔折射率: 49.4761 cm^3
• 极化性: 18.13037 Å^3
• 极化表面积: 72.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true