3,5-dimethyl-1-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 123118
• 分子式: C11H16N2O4S
• 平均质量: 272.32074
• 单一同位素质量: 272.083078
• SMILES: n1(nc(c(c1C)C(=O)O)C)C1(CS(=O)(=O)CC1)C
• Canonical SMILES: OC(=O)c1c(C)nn(c1C)C1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C11H16N2O4S/c1-7-9(10(14)15)8(2)13(12-7)11(3)4-5-18(16,17)6-11/h4-6H2,1-3H3,(H,14,15)
• InChIKey: SJHZJXGWFJFXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 3,5-dimethyl-1-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)pyrazole-4-carboxylic acid
• 别名: 3,5-dimethyl-1-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)-1H-pyrazole-4-carboxylic acid

登记号

• PubChem SID: 162217471
• PubChem CID: 42648476

理论计算性质

• Acid pKa: 1.9594688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9883113
• LogD (pH = 7.4): -4.0209074
• Log P: -1.0621848
• 摩尔折射率: 77.148 cm^3
• 极化性: 25.785213 Å^3
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true