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

• ChemBase编号: 228556
• 分子式: C18H17N3O5S
• 平均质量: 387.40968
• 单一同位素质量: 387.08889166
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H17N3O5S/c1-12-16(17(22)21(20(12)2)14-8-4-3-5-9-14)19-27(25,26)15-10-6-7-13(11-15)18(23)24/h3-11,19H,1-2H3,(H,23,24)
• InChIKey: MKGJOSJIXMSQOS-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)sulfamoyl]benzoic acid
• IUPAC传统名: 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
• 别名: 3-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylsulfamoyl)-benzoic acid

登记号

• MDL号: MFCD01917220
• PubChem SID: 164284466
• PubChem CID: 1177192

理论计算性质

• Acid pKa: 3.743556
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33577815
• LogD (pH = 7.4): -1.8677429
• Log P: 1.420961
• 摩尔折射率: 100.4917 cm^3
• 极化性: 38.16117 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): 0.374

产品相关信息

• 纯度: 95%