5-[2-(tert-butylsulfamoyl)phenyl]pyrazine-2-carboxylic acid

• ChemBase编号: 409258
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: S(=O)(=O)(c1c(c2ncc(nc2)C(=O)O)cccc1)NC(C)(C)C
• Canonical SMILES: OC(=O)c1cnc(cn1)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C15H17N3O4S/c1-15(2,3)18-23(21,22)13-7-5-4-6-10(13)11-8-17-12(9-16-11)14(19)20/h4-9,18H,1-3H3,(H,19,20)
• InChIKey: MLOGHIUQPHDVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(tert-butylsulfamoyl)phenyl]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[2-(tert-butylsulfamoyl)phenyl]pyrazine-2-carboxylic acid
• 别名: 5-{2-[(tert-butylamino)sulfonyl]phenyl}pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.48446
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.50935155
• LogD (pH = 7.4): -1.8840446
• Log P: 1.4980763
• 摩尔折射率: 84.2528 cm^3
• 极化性: 34.49146 Å^3
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.35
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 4