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

• ChemBase编号: 228611
• 分子式: C18H15Cl2N3O5S
• 平均质量: 456.2998
• 单一同位素质量: 455.01094696
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1c(c(cc(c1)C(=O)O)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1Cl)S(=O)(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C18H15Cl2N3O5S/c1-10-16(17(24)23(22(10)2)12-6-4-3-5-7-12)21-29(27,28)14-9-11(18(25)26)8-13(19)15(14)20/h3-9,21H,1-2H3,(H,25,26)
• InChIKey: UCUCZUYKLXAAAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03150312
• PubChem SID: 164284521
• PubChem CID: 2384838

理论计算性质

• Acid pKa: 3.645892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.777127
• LogD (pH = 7.4): -0.7655671
• Log P: 2.6290503
• 摩尔折射率: 110.1013 cm^3
• 极化性: 42.09847 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

• 熔点: 155 - 157°C
• 疏水性(logP): 1.466

产品相关信息

• 纯度: 95%