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

• ChemBase ID: 482217
• Molecular Formular: C17H21FN4O3S
• Molecular Mass: 380.4370432
• Monoisotopic Mass: 380.13183977
• SMILES: S(=O)(=O)(NCC(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C17H21FN4O3S/c1-26(24,25)20-10-16(23)22-8-2-3-13(11-22)17-15(9-19-21-17)12-4-6-14(18)7-5-12/h4-7,9,13,20H,2-3,8,10-11H2,1H3,(H,19,21)
• InChIKey: NWUIOBRHKSIIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970401
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.05564474
• LogD (pH = 7.4): 0.054690037
• Log P: 0.055723988
• Molar Refractivity: 96.3451 cm^3
• Polarizability: 38.307537 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: 1.25
• LOG S: -3.04
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4