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

• ChemBase编号: 123119
• 分子式: C11H16N2O3S
• 平均质量: 256.32134
• 单一同位素质量: 256.08816338
• SMILES: n1(nc(c(c1C)C=O)C)C1(CS(=O)(=O)CC1)C
• Canonical SMILES: O=Cc1c(C)nn(c1C)C1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C11H16N2O3S/c1-8-10(6-14)9(2)13(12-8)11(3)4-5-17(15,16)7-11/h6H,4-5,7H2,1-3H3
• InChIKey: TWOVSIJLGVNGDT-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-carbaldehyde
• IUPAC传统名: 3,5-dimethyl-1-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)pyrazole-4-carbaldehyde
• 别名: 3,5-dimethyl-1-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)-1H-pyrazole-4-carbaldehyde

登记号

• PubChem SID: 162217472
• PubChem CID: 42648477

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4953745
• LogD (pH = 7.4): -0.49480724
• Log P: -0.4948
• 摩尔折射率: 76.4758 cm^3
• 极化性: 25.285036 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true