1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile

• ChemBase ID: 723275
• Molecular Formular: C22H20ClFN4
• Molecular Mass: 394.8724032
• Monoisotopic Mass: 394.13605256
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C22H20ClFN4/c23-21-4-2-1-3-20(21)22-17(14-27-11-9-16(13-25)10-12-27)15-28(26-22)19-7-5-18(24)6-8-19/h1-8,15-16H,9-12,14H2
• InChIKey: DBNVFZVAJRCJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile
• IUPAC Traditional name: 1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}piperidine-4-carbonitrile
• Synonyms: 1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0951
• LogD (pH = 7.4): 4.6492147
• Log P: 4.911343
• Molar Refractivity: 110.109 cm^3
• Polarizability: 43.409016 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.91
• LOG S: -4.67
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4