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

• ChemBase ID: 595901
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-4-[(E)-2-phenylethenesulfonamido]-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: {3,5-dimethyl-4-[(E)-2-phenylethenesulfonamido]pyrazol-1-yl}acetic acid
• Synonyms: [3,5-dimethyl-4-({[(E)-2-phenylvinyl]sulfonyl}amino)-1H-pyrazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.36125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3119628
• LogD (pH = 7.4): -2.5582728
• Log P: 0.56521004
• Molar Refractivity: 97.3959 cm^3
• Polarizability: 33.327175 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -1.69
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5