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

• ChemBase编号: 122326
• 分子式: C14H13ClN2O4S
• 平均质量: 340.78202
• 单一同位素质量: 340.02845559
• SMILES: n1(nc(cc1c1ccc(cc1)Cl)C(=O)O)C1CS(=O)(=O)CC1
• Canonical SMILES: Clc1ccc(cc1)c1cc(nn1C1CCS(=O)(=O)C1)C(=O)O
• InChI: InChI=1S/C14H13ClN2O4S/c15-10-3-1-9(2-4-10)13-7-12(14(18)19)16-17(13)11-5-6-22(20,21)8-11/h1-4,7,11H,5-6,8H2,(H,18,19)
• InChIKey: UVLZCTQEODWKPJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216679
• PubChem CID: 16394873

理论计算性质

• Acid pKa: 3.162951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91691625
• LogD (pH = 7.4): -2.0559793
• Log P: 1.3958939
• 摩尔折射率: 92.2151 cm^3
• 极化性: 33.160267 Å^3
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true