N-(2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase ID: 688408
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(NCC(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-5-7-14(8-6-13)16-10-19-21-18(16)15-4-3-9-22(12-15)17(23)11-20-26(2,24)25/h5-8,10,15,20H,3-4,9,11-12H2,1-2H3,(H,19,21)
• InChIKey: NQACKCVPDBPWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42636415
• LogD (pH = 7.4): 0.4254095
• Log P: 0.42644343
• Molar Refractivity: 101.1699 cm^3
• Polarizability: 40.37025 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: 1.78
• LOG S: -3.46
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4