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

• ChemBase编号: 357138
• 分子式: C14H17N3O5S
• 平均质量: 339.36688
• 单一同位素质量: 339.08889166
• SMILES: S(=O)(=O)(c1cc(n2nc(cc2)C)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1ccc(n1)C)C(=O)O
• InChI: InChI=1S/C14H17N3O5S/c1-10-3-5-17(16-10)12-7-11(14(18)19)8-13(9-12)23(20,21)15-4-6-22-2/h3,5,7-9,15H,4,6H2,1-2H3,(H,18,19)
• InChIKey: USTUOYLRPZRINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)sulfamoyl]-5-(3-methyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC传统名: 3-[(2-methoxyethyl)sulfamoyl]-5-(3-methylpyrazol-1-yl)benzoic acid
• 别名: 3-{[(2-methoxyethyl)amino]sulfonyl}-5-(3-methyl-1H-pyrazol-1-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6454194
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2553458
• LogD (pH = 7.4): -2.7094166
• Log P: 0.41277048
• 摩尔折射率: 84.3655 cm^3
• 极化性: 33.07819 Å^3
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.89
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 6