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

• ChemBase编号: 228569
• 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)c(cc1)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H16ClN3O5S/c1-11-16(17(23)22(21(11)2)12-6-4-3-5-7-12)20-28(26,27)13-8-9-15(19)14(10-13)18(24)25/h3-10,20H,1-2H3,(H,24,25)
• InChIKey: CXWCQEVXIYKVBB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03147253
• PubChem SID: 164284479
• PubChem CID: 3694544

理论计算性质

• Acid pKa: 2.7400944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.66752803
• LogD (pH = 7.4): -1.4782226
• Log P: 2.0250056
• 摩尔折射率: 105.2965 cm^3
• 极化性: 40.115486 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): 0.551

产品相关信息

• 纯度: 95%