2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(E)-2-phenylethenesulfonamido]acetic acid

• ChemBase编号: 394153
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: c1(C(NS(=O)(=O)/C=C/c2ccccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H17N3O4S/c1-10-13(11(2)17-16-10)14(15(19)20)18-23(21,22)9-8-12-6-4-3-5-7-12/h3-9,14,18H,1-2H3,(H,16,17)(H,19,20)/b9-8+
• InChIKey: XGYMIXMSJOJZCW-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(E)-2-phenylethenesulfonamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)(E)-2-phenylethenesulfonamidoacetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)({[(E)-2-phenylvinyl]sulfonyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 2.9146063
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1486343
• LogD (pH = 7.4): -2.356908
• Log P: 0.43533584
• 摩尔折射率: 86.7602 cm^3
• 极化性: 33.32968 Å^3
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.24
• LOG S: -2.31
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 5