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

• ChemBase编号: 595901
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: c1(c(n(nc1C)CC(=O)O)C)NS(=O)(=O)/C=C/c1ccccc1
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NS(=O)(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C15H17N3O4S/c1-11-15(12(2)18(16-11)10-14(19)20)17-23(21,22)9-8-13-6-4-3-5-7-13/h3-9,17H,10H2,1-2H3,(H,19,20)/b9-8+
• InChIKey: CDPOPPHSKRXGJV-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.36125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3119628
• LogD (pH = 7.4): -2.5582728
• Log P: 0.56521004
• 摩尔折射率: 97.3959 cm^3
• 极化性: 33.327175 Å^3
• 极化表面积: 101.29 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: 2
• Log P: 0.51
• LOG S: -1.69
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5