3-(4-methyl-1H-pyrazol-1-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 770887
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: S(=O)(=O)(c1cc(n2ncc(c2)C)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: Cc1cnn(c1)c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C14H17N3O4S/c1-9(2)16-22(20,21)13-5-11(14(18)19)4-12(6-13)17-8-10(3)7-15-17/h4-9,16H,1-3H3,(H,18,19)
• InChIKey: WBIBJNDYCIYOCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-1-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(isopropylsulfamoyl)-5-(4-methylpyrazol-1-yl)benzoic acid
• 别名: 3-[(isopropylamino)sulfonyl]-5-(4-methyl-1H-pyrazol-1-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.614305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.052670456
• LogD (pH = 7.4): -1.5070599
• Log P: 1.8331585
• 摩尔折射率: 82.9391 cm^3
• 极化性: 32.347343 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.5
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4