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

• ChemBase编号: 329686
• 分子式: C17H17N5O5S
• 平均质量: 403.41238
• 单一同位素质量: 403.09503967
• SMILES: S(=O)(=O)(c1cc(n2nc(cc2)c2nccnc2)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1ccc(n1)c1cnccn1)C(=O)O
• InChI: InChI=1S/C17H17N5O5S/c1-27-7-5-20-28(25,26)14-9-12(17(23)24)8-13(10-14)22-6-2-15(21-22)16-11-18-3-4-19-16/h2-4,6,8-11,20H,5,7H2,1H3,(H,23,24)
• InChIKey: GNFIDLCGOBZDRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6098022
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.4033177
• LogD (pH = 7.4): -2.8574438
• Log P: 0.48295972
• 摩尔折射率: 99.8524 cm^3
• 极化性: 40.44132 Å^3
• 极化表面积: 136.3 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: 8
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.75
• 极化表面积: 136.3 Å^2
• 可自由旋转的化学键: 7