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

• ChemBase ID: 367801
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCS(=O)(=O)CC(C)C)cc1
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C18H25N3O3S/c1-13(2)12-25(23,24)10-9-19-18(22)16-5-7-17(8-6-16)21-15(4)11-14(3)20-21/h5-8,11,13H,9-10,12H2,1-4H3,(H,19,22)
• InChIKey: QFSNAKCBOLGBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(isobutylsulfonyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5391823
• LogD (pH = 7.4): 1.5404805
• Log P: 1.5404971
• Molar Refractivity: 99.8646 cm^3
• Polarizability: 38.989635 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.75
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 7