3-[4-(hydroxymethyl)-3,5-dimethyl-1H-pyrazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 123651
• 分子式: C10H16N2O3S
• 平均质量: 244.31064
• 单一同位素质量: 244.08816338
• SMILES: n1(nc(c(c1C)CO)C)C1CS(=O)(=O)CC1
• Canonical SMILES: OCc1c(C)nn(c1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H16N2O3S/c1-7-10(5-13)8(2)12(11-7)9-3-4-16(14,15)6-9/h9,13H,3-6H2,1-2H3
• InChIKey: UOCZSDFYKKXCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(hydroxymethyl)-3,5-dimethyl-1H-pyrazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 3-(4-(hydroxymethyl)-3,5-dimethyl-1H-pyrazol-1-yl)tetrahydrothiophene 1,1-dioxide

登记号

• PubChem SID: 162218004
• PubChem CID: 16769477

理论计算性质

• Acid pKa: 14.621637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2567277
• LogD (pH = 7.4): -1.2552477
• Log P: -1.2552288
• 摩尔折射率: 72.0695 cm^3
• 极化性: 24.00385 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true