N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-sulfamoylbenzamide

• ChemBase ID: 650880
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2cn(nc2)Cc2ccccc2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c19-26(24,25)17-8-6-16(7-9-17)18(23)20-10-15-11-21-22(13-15)12-14-4-2-1-3-5-14/h1-9,11,13H,10,12H2,(H,20,23)(H2,19,24,25)
• InChIKey: JLABUVZOQDALSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5303177
• LogD (pH = 7.4): 1.5293144
• Log P: 1.5303992
• Molar Refractivity: 110.3196 cm^3
• Polarizability: 38.04976 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.41
• LOG S: -4.39
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6