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

• ChemBase编号: 790248
• 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)c1cc(n2nccc2)ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cccc(c1)n1cccn1)C(=O)O
• InChI: InChI=1S/C19H19N3O5S/c1-27-9-7-21-28(25,26)18-12-15(10-16(13-18)19(23)24)14-4-2-5-17(11-14)22-8-3-6-20-22/h2-6,8,10-13,21H,7,9H2,1H3,(H,23,24)
• InChIKey: GJBCANJWEMSOEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.67151
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.31647992
• LogD (pH = 7.4): -1.1723474
• Log P: 2.1466038
• 摩尔折射率: 104.9102 cm^3
• 极化性: 42.16732 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

Provided by Chembridge

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