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

• ChemBase编号: 228649
• 分子式: C19H18ClN3O5S
• 平均质量: 435.88132
• 单一同位素质量: 435.06556937
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)N(S(=O)(=O)c1cc(C(=O)O)ccc1Cl)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N(c1c(=O)n(n(c1C)C)c1ccccc1)C)Cl
• InChI: InChI=1S/C19H18ClN3O5S/c1-12-17(18(24)23(21(12)2)14-7-5-4-6-8-14)22(3)29(27,28)16-11-13(19(25)26)9-10-15(16)20/h4-11H,1-3H3,(H,25,26)
• InChIKey: FYSXOAMEZRDVQM-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)(methyl)sulfamoyl]benzoic acid
• IUPAC传统名: 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)(methyl)sulfamoyl]benzoic acid
• 别名: 4-Chloro-3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-methyl-sulfamoyl]-benzoic acid

登记号

• MDL号: MFCD03949028
• PubChem SID: 164284559
• PubChem CID: 2341165

理论计算性质

• Acid pKa: 3.7917027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.53847146
• LogD (pH = 7.4): -1.0174918
• Log P: 2.2486818
• 摩尔折射率: 110.1932 cm^3
• 极化性: 41.949364 Å^3
• 极化表面积: 98.23 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): 1.086

产品相关信息

• 纯度: 95%