(benzylsulfamoyl)(methyl){[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase ID: 526629
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: S(=O)(=O)(N(Cc1cn(nc1)c1c(C)cccc1)C)NCc1ccccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C19H22N4O2S/c1-16-8-6-7-11-19(16)23-15-18(12-20-23)14-22(2)26(24,25)21-13-17-9-4-3-5-10-17/h3-12,15,21H,13-14H2,1-2H3
• InChIKey: OYTRSLJEAWZENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)(methyl){[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: (benzylsulfamoyl)(methyl){[1-(2-methylphenyl)pyrazol-4-yl]methyl}amine
• Synonyms: N'-benzyl-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}sulfamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 104.1598 cm^3
• Polarizability: 41.117764 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.937912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.727878
• LogD (pH = 7.4): 2.7277985
• Log P: 2.7279105

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -4.24