N-propyl-4-{[1-(1H-pyrazol-1-yl)propan-2-yl]sulfamoyl}benzamide

• ChemBase ID: 455276
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(NC(Cn1nccc1)C)c1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)S(=O)(=O)NC(Cn1cccn1)C
• InChI: InChI=1S/C16H22N4O3S/c1-3-9-17-16(21)14-5-7-15(8-6-14)24(22,23)19-13(2)12-20-11-4-10-18-20/h4-8,10-11,13,19H,3,9,12H2,1-2H3,(H,17,21)
• InChIKey: NDWYHMCWSFHQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-4-{[1-(1H-pyrazol-1-yl)propan-2-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-propyl-4-{[1-(pyrazol-1-yl)propan-2-yl]sulfamoyl}benzamide
• Synonyms: 4-({[1-methyl-2-(1H-pyrazol-1-yl)ethyl]amino}sulfonyl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.884641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4026074
• LogD (pH = 7.4): 1.4014955
• Log P: 1.4027553
• Molar Refractivity: 103.7715 cm^3
• Polarizability: 35.922604 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: 1.73
• LOG S: -3.23
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7