2-(4-methanesulfonylphenyl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 410202
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cc1ccc(cc1)S(=O)(=O)C)C)CC
• InChI: InChI=1S/C18H25N3O3S/c1-5-15(6-2)21-17(11-13(3)20-21)19-18(22)12-14-7-9-16(10-8-14)25(4,23)24/h7-11,15H,5-6,12H2,1-4H3,(H,19,22)
• InChIKey: QIEWMDFCEPNHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• Synonyms: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-[4-(methylsulfonyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.399953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3519535
• LogD (pH = 7.4): 2.3525455
• Log P: 2.3525536
• Molar Refractivity: 110.6101 cm^3
• Polarizability: 38.489254 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: 1.75
• LOG S: -3.34
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 7