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

• ChemBase编号: 122325
• 分子式: C15H16N2O5S
• 平均质量: 336.36294
• 单一同位素质量: 336.07799262
• SMILES: n1(nc(cc1c1ccc(cc1)OC)C(=O)O)C1CS(=O)(=O)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc(nn1C1CCS(=O)(=O)C1)C(=O)O
• InChI: InChI=1S/C15H16N2O5S/c1-22-12-4-2-10(3-5-12)14-8-13(15(18)19)16-17(14)11-6-7-23(20,21)9-11/h2-5,8,11H,6-7,9H2,1H3,(H,18,19)
• InChIKey: UARGZOWSWBCEAD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216678
• PubChem CID: 16394872

理论计算性质

• Acid pKa: 3.163095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6785676
• LogD (pH = 7.4): -2.817684
• Log P: 0.6341779
• 摩尔折射率: 93.8735 cm^3
• 极化性: 33.7865 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true