1-(1,1-dioxo-1λ6-thiolan-3-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 115942
• 分子式: C12H16N2O4S
• 平均质量: 284.33144
• 单一同位素质量: 284.083078
• SMILES: c1(nn(c2c1CCCC2)C1CS(=O)(=O)CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCCC2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H16N2O4S/c15-12(16)11-9-3-1-2-4-10(9)14(13-11)8-5-6-19(17,18)7-8/h8H,1-7H2,(H,15,16)
• InChIKey: XJWKTFSPDLRWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

登记号

• MDL号: MFCD08436268
• PubChem SID: 162100473
• PubChem CID: 24271320

理论计算性质

• Acid pKa: 3.153944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8814437
• LogD (pH = 7.4): -3.0125668
• Log P: 0.4409706
• 摩尔折射率: 79.9103 cm^3
• 极化性: 26.907482 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

分子性质

理化性质

• 分配系数: -0.099

产品相关信息

• 纯度: 95%