6-(benzyloxy)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 362946
• Molecular Formular: C28H28FN5O2
• Molecular Mass: 485.5526232
• Monoisotopic Mass: 485.22270338
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(=O)N(CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C28H28FN5O2/c29-25-10-8-23(9-11-25)28-24(14-31-32-28)16-33-17-26(36-20-21-5-2-1-3-6-21)18-34(27(35)19-33)15-22-7-4-12-30-13-22/h1-14,26H,15-20H2,(H,31,32)
• InChIKey: XGWNSXQDJGTQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.254949
• LogD (pH = 7.4): 3.4941933
• Log P: 3.5855374
• Molar Refractivity: 136.7819 cm^3
• Polarizability: 53.4422 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.48
• LOG S: -3.32
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 8