1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 614365
• Molecular Formular: C24H27FN4O2
• Molecular Mass: 422.4951832
• Monoisotopic Mass: 422.21180434
• SMILES: n1(nc(c(c1)CN1CC(C(=O)N)CCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCCC(C1)C(=O)N)c1ccccc1C
• InChI: InChI=1S/C24H27FN4O2/c1-16-6-3-4-8-21(16)29-15-19(14-28-11-5-7-18(13-28)24(26)30)23(27-29)17-9-10-22(31-2)20(25)12-17/h3-4,6,8-10,12,15,18H,5,7,11,13-14H2,1-2H3,(H2,26,30)
• InChIKey: ZOVDFIXHXVANIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.697612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8256739
• LogD (pH = 7.4): 2.4761455
• Log P: 3.9540644
• Molar Refractivity: 119.4975 cm^3
• Polarizability: 47.179214 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.03
• LOG S: -3.69
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5