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

• ChemBase ID: 493332
• Molecular Formular: C22H24ClFN4
• Molecular Mass: 398.9041632
• Monoisotopic Mass: 398.16735269
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C22H24ClFN4/c1-2-26-11-13-27(14-12-26)15-17-16-28(19-9-7-18(24)8-10-19)25-22(17)20-5-3-4-6-21(20)23/h3-10,16H,2,11-15H2,1H3
• InChIKey: ITXSIERPRLTJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1440792
• LogD (pH = 7.4): 3.9022584
• Log P: 4.984211
• Molar Refractivity: 113.5465 cm^3
• Polarizability: 45.105976 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -4.34
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5