4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(methylsulfamoyl)ethyl]benzamide

• ChemBase ID: 378623
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCS(=O)(=O)NC)cc1
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C15H20N4O3S/c1-11-10-12(2)19(18-11)14-6-4-13(5-7-14)15(20)17-8-9-23(21,22)16-3/h4-7,10,16H,8-9H2,1-3H3,(H,17,20)
• InChIKey: CHFRFDSAQHDZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(methylsulfamoyl)ethyl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-(methylsulfamoyl)ethyl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[(methylamino)sulfonyl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.692235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.132088
• LogD (pH = 7.4): 0.1333668
• Log P: 0.133403
• Molar Refractivity: 89.2544 cm^3
• Polarizability: 34.625732 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.35
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 5