4-(cyclobutylsulfamoyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 698530
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(NC1CCC1)c1ccc(C(=O)NCc2cn(nc2)CC)cc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc(cc1)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C17H22N4O3S/c1-2-21-12-13(11-19-21)10-18-17(22)14-6-8-16(9-7-14)25(23,24)20-15-4-3-5-15/h6-9,11-12,15,20H,2-5,10H2,1H3,(H,18,22)
• InChIKey: QEDJMDJRAHIHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclobutylsulfamoyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 4-(cyclobutylsulfamoyl)-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
• Synonyms: 4-[(cyclobutylamino)sulfonyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.887393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.296452
• LogD (pH = 7.4): 1.295292
• Log P: 1.2965434
• Molar Refractivity: 107.1645 cm^3
• Polarizability: 36.957233 Å^3
• Polar Surface Area: 93.09 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: 1.56
• LOG S: -3.17
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6