(benzylsulfamoyl)({1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl})amine

• ChemBase ID: 354501
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: S(=O)(=O)(NC(c1cn(nc1)c1ccc(cc1)OC)C)NCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C(NS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C19H22N4O3S/c1-15(22-27(24,25)21-12-16-6-4-3-5-7-16)17-13-20-23(14-17)18-8-10-19(26-2)11-9-18/h3-11,13-15,21-22H,12H2,1-2H3
• InChIKey: GFQFAFFMRWVTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.408691
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2496824
• LogD (pH = 7.4): 2.2493393
• Log P: 2.2497168
• Molar Refractivity: 105.1039 cm^3
• Polarizability: 41.866676 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -4.22
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6