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

• ChemBase编号: 624235
• 分子式: C19H19N3O5S
• 平均质量: 401.43626
• 单一同位素质量: 401.10454172
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(n2nccc2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc(cc1)n1cccn1)C(=O)O
• InChI: InChI=1S/C19H19N3O5S/c1-27-10-8-21-28(25,26)18-12-15(11-16(13-18)19(23)24)14-3-5-17(6-4-14)22-9-2-7-20-22/h2-7,9,11-13,21H,8,10H2,1H3,(H,23,24)
• InChIKey: WPEASFGQAHCDLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.16433 Å^3
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.673495
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.31841415
• LogD (pH = 7.4): -1.1715616
• Log P: 2.1466038
• 摩尔折射率: 104.9102 cm^3

Provided by Chembridge

• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.6