5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid

• ChemBase编号: 228598
• 分子式: C19H19N3O5S
• 平均质量: 401.43626
• 单一同位素质量: 401.10454172
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O5S/c1-12-9-10-15(11-16(12)19(24)25)28(26,27)20-17-13(2)21(3)22(18(17)23)14-7-5-4-6-8-14/h4-11,20H,1-3H3,(H,24,25)
• InChIKey: PAWPIXYVRFFICB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid
• IUPAC传统名: 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid
• 别名: 5-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylsulfamoyl)-2-methyl-benzoic acid

登记号

• MDL号: MFCD02720542
• PubChem SID: 164284508
• PubChem CID: 2380122

理论计算性质

• Acid pKa: 3.6247785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06292385
• LogD (pH = 7.4): -1.4006506
• Log P: 1.9343824
• 摩尔折射率: 105.5329 cm^3
• 极化性: 39.91929 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.573

产品相关信息

• 纯度: 95%