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

• ChemBase ID: 319603
• Molecular Formular: C14H24N4O3S
• Molecular Mass: 328.43036
• Monoisotopic Mass: 328.15691165
• SMILES: S(=O)(=O)(NC(C(=O)N1CCC(c2c(cn[nH]2)CC)CC1)C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C14H24N4O3S/c1-4-11-9-15-16-13(11)12-5-7-18(8-6-12)14(19)10(2)17-22(3,20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,16)
• InChIKey: SSFOKLQHVUVEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.147064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24915206
• LogD (pH = 7.4): -0.24969566
• Log P: -0.24900573
• Molar Refractivity: 85.2274 cm^3
• Polarizability: 33.174614 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: 0.68
• LOG S: -2.18
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4