N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-4-(propylsulfamoyl)benzamide

• ChemBase ID: 762759
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(c2cn(nc2)C)CC)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)NC(c1cnn(c1)C)CC
• InChI: InChI=1S/C17H24N4O3S/c1-4-10-19-25(23,24)15-8-6-13(7-9-15)17(22)20-16(5-2)14-11-18-21(3)12-14/h6-9,11-12,16,19H,4-5,10H2,1-3H3,(H,20,22)
• InChIKey: LGDUBMZEUGCUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-4-(propylsulfamoyl)benzamide
• IUPAC Traditional name: N-[1-(1-methylpyrazol-4-yl)propyl]-4-(propylsulfamoyl)benzamide
• Synonyms: N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-4-[(propylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8479381
• LogD (pH = 7.4): 1.8468051
• Log P: 1.84803
• Molar Refractivity: 108.8191 cm^3
• Polarizability: 37.674843 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.6
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7