(benzylsulfamoyl)(methyl){[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}amine

• ChemBase ID: 578373
• Molecular Formular: C16H18N4O2S2
• Molecular Mass: 362.46972
• Monoisotopic Mass: 362.08711784
• SMILES: S(=O)(=O)(N(Cc1cc(n[nH]1)c1sccc1)C)NCc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C16H18N4O2S2/c1-20(24(21,22)17-11-13-6-3-2-4-7-13)12-14-10-15(19-18-14)16-8-5-9-23-16/h2-10,17H,11-12H2,1H3,(H,18,19)
• InChIKey: JACWLEUIDQFMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)(methyl){[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}amine
• IUPAC Traditional name: (benzylsulfamoyl)(methyl){[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}amine
• Synonyms: N'-benzyl-N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.961266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1630504
• LogD (pH = 7.4): 2.1629732
• Log P: 2.1630793
• Molar Refractivity: 95.9759 cm^3
• Polarizability: 38.700897 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -3.74
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5