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

• ChemBase编号: 228699
• 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)ccc1Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)Nc1c(=O)n(n(c1C)C)c1ccccc1)Cl
• InChI: InChI=1S/C18H16ClN3O5S/c1-11-16(17(23)22(21(11)2)13-6-4-3-5-7-13)20-28(26,27)15-10-12(18(24)25)8-9-14(15)19/h3-10,20H,1-2H3,(H,24,25)
• InChIKey: NIRNVOUEYNAKQN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02711519
• PubChem SID: 164284609
• PubChem CID: 2329120

理论计算性质

• Acid pKa: 3.7924721
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3153478
• LogD (pH = 7.4): -1.257295
• Log P: 2.0250056
• 摩尔折射率: 105.2965 cm^3
• 极化性: 40.122868 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): 0.851

产品相关信息

• 纯度: 95%