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

• ChemBase ID: 845734
• Molecular Formular: C22H24ClFN4
• Molecular Mass: 398.9041632
• Monoisotopic Mass: 398.16735269
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C22H24ClFN4/c1-26-11-4-12-27(14-13-26)15-17-16-28(19-9-7-18(24)8-10-19)25-22(17)20-5-2-3-6-21(20)23/h2-3,5-10,16H,4,11-15H2,1H3
• InChIKey: YSYPPBGNCNJGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3577024
• LogD (pH = 7.4): 2.9119592
• Log P: 4.6873627
• Molar Refractivity: 113.6633 cm^3
• Polarizability: 45.105976 Å^3
• Polar Surface Area: 24.3 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: 4.0
• LOG S: -4.52
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4