methyl 4-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-2,4-dioxobutanoate

• ChemBase编号: 120983
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: c1(c(n(nc1C)C(C)C)C)C(=O)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C13H18N2O4/c1-7(2)15-9(4)12(8(3)14-15)10(16)6-11(17)13(18)19-5/h7H,6H2,1-5H3
• InChIKey: YLKDWDNUFHGGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-2,4-dioxobutanoate
• IUPAC传统名: methyl 4-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate
• 别名: methyl 4-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate

登记号

• PubChem SID: 162215336
• PubChem CID: 60177483

理论计算性质

• Acid pKa: 8.811609
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6229564
• LogD (pH = 7.4): 1.6072302
• Log P: 1.6237434
• 摩尔折射率: 80.732 cm^3
• 极化性: 26.29048 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true