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

• ChemBase编号: 772174
• 分子式: C14H17N3O5S
• 平均质量: 339.36688
• 单一同位素质量: 339.08889166
• SMILES: S(=O)(=O)(c1cc(n2ncc(c2)C)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1ncc(c1)C)C(=O)O
• InChI: InChI=1S/C14H17N3O5S/c1-10-8-15-17(9-10)12-5-11(14(18)19)6-13(7-12)23(20,21)16-3-4-22-2/h5-9,16H,3-4H2,1-2H3,(H,18,19)
• InChIKey: JTYMIGKWRWGWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)sulfamoyl]-5-(4-methyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC传统名: 3-[(2-methoxyethyl)sulfamoyl]-5-(4-methylpyrazol-1-yl)benzoic acid
• 别名: 3-{[(2-methoxyethyl)amino]sulfonyl}-5-(4-methyl-1H-pyrazol-1-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6143558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8729807
• LogD (pH = 7.4): -2.3273985
• Log P: 1.0128
• 摩尔折射率: 84.8152 cm^3
• 极化性: 33.080612 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