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

• ChemBase ID: 518547
• Molecular Formular: C23H27FN4
• Molecular Mass: 378.4856832
• Monoisotopic Mass: 378.2219751
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H27FN4/c1-18-4-10-22(11-5-18)28-17-20(16-27-13-3-12-26(2)14-15-27)23(25-28)19-6-8-21(24)9-7-19/h4-11,17H,3,12-16H2,1-2H3
• InChIKey: RIDMSAPQYLQIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1254063
• LogD (pH = 7.4): 2.6837025
• Log P: 4.5967393
• Molar Refractivity: 113.8997 cm^3
• Polarizability: 45.03525 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: 4
• H Donor: 0
• Log P: 4.92
• LOG S: -3.71
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4