2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,5-dimethylbenzenesulfonamido)acetic acid

• ChemBase编号: 690145
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: S(=O)(=O)(NC(c1c([nH]nc1C)C)C(=O)O)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C15H19N3O4S/c1-8-5-6-9(2)12(7-8)23(21,22)18-14(15(19)20)13-10(3)16-17-11(13)4/h5-7,14,18H,1-4H3,(H,16,17)(H,19,20)
• InChIKey: XQUFDUMSLGSHAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8534424
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.44619638
• LogD (pH = 7.4): -1.5714785
• Log P: 1.1966577
• 摩尔折射率: 87.0661 cm^3
• 极化性: 33.327442 Å^3
• 极化表面积: 112.15 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: 5
• 质子供体: 3
• Log P: 1.71
• LOG S: -2.73
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 4