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

• ChemBase编号: 228596
• 分子式: C18H16ClN3O5S
• 平均质量: 421.85474
• 单一同位素质量: 421.04991931
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1cc(C(=O)O)cc(c1)Cl
• Canonical SMILES: Clc1cc(cc(c1)S(=O)(=O)Nc1c(=O)n(n(c1C)C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H16ClN3O5S/c1-11-16(17(23)22(21(11)2)14-6-4-3-5-7-14)20-28(26,27)15-9-12(18(24)25)8-13(19)10-15/h3-10,20H,1-2H3,(H,24,25)
• InChIKey: VYXKKWQWHAZJII-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02720438
• PubChem SID: 164284506
• PubChem CID: 2369454

理论计算性质

• Acid pKa: 3.563208
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.09409966
• LogD (pH = 7.4): -1.3372245
• Log P: 2.0250056
• 摩尔折射率: 105.2965 cm^3
• 极化性: 40.09512 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: 195 - 197°C
• 疏水性(logP): 1.151

产品相关信息

• 纯度: 95%