N-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase ID: 394448
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CNS(=O)(=O)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)CNS(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-5-3-4-6-15(13)16-11-19-21-18(16)14-7-9-22(10-8-14)17(23)12-20-26(2,24)25/h3-6,11,14,20H,7-10,12H2,1-2H3,(H,19,21)
• InChIKey: HKRRJMMIGVFCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• Synonyms: N-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38480756
• LogD (pH = 7.4): 0.3838558
• Log P: 0.3848867
• Molar Refractivity: 101.2687 cm^3
• Polarizability: 40.37115 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.45
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4