3-(2-hydroxyphenyl)-N-[2-(methylsulfamoyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 520499
• Molecular Formular: C13H16N4O4S
• Molecular Mass: 324.35554
• Monoisotopic Mass: 324.08922601
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C13H16N4O4S/c1-14-22(20,21)7-6-15-13(19)11-8-10(16-17-11)9-4-2-3-5-12(9)18/h2-5,8,14,18H,6-7H2,1H3,(H,15,19)(H,16,17)
• InChIKey: UZUFRNBZZVGRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-[2-(methylsulfamoyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-[2-(methylsulfamoyl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-{2-[(methylamino)sulfonyl]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.815584
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.3298683
• LogD (pH = 7.4): -0.34585804
• Log P: -0.3296515
• Molar Refractivity: 81.4615 cm^3
• Polarizability: 32.418835 Å^3
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.56
• LOG S: -0.96
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 5