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

• ChemBase编号: 228648
• 分子式: C19H19N3O5S
• 平均质量: 401.43626
• 单一同位素质量: 401.10454172
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)N(S(=O)(=O)c1cc(C(=O)O)ccc1)C
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N(c1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C19H19N3O5S/c1-13-17(18(23)22(20(13)2)15-9-5-4-6-10-15)21(3)28(26,27)16-11-7-8-14(12-16)19(24)25/h4-12H,1-3H3,(H,24,25)
• InChIKey: RQPNYKVYJSYGHL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04606941
• PubChem SID: 164284558
• PubChem CID: 2442248

理论计算性质

• Acid pKa: 3.7426987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11291614
• LogD (pH = 7.4): -1.6431267
• Log P: 1.6446371
• 摩尔折射率: 105.3884 cm^3
• 极化性: 39.991867 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): 0.639

产品相关信息

• 纯度: 95%