6-(benzyloxy)-1-cyclohexyl-4-[3-(1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase ID: 326740
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: N1(C(=O)CN(C(=O)CCn2nccc2)CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C24H32N4O3/c29-23(12-15-27-14-7-13-25-27)26-16-22(31-19-20-8-3-1-4-9-20)17-28(24(30)18-26)21-10-5-2-6-11-21/h1,3-4,7-9,13-14,21-22H,2,5-6,10-12,15-19H2
• InChIKey: OFJWZFCMCXFZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-cyclohexyl-4-[3-(1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-cyclohexyl-4-[3-(pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-cyclohexyl-4-[3-(1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.414804
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2397797
• LogD (pH = 7.4): 2.2399127
• Log P: 2.2399144
• Molar Refractivity: 129.4327 cm^3
• Polarizability: 46.007744 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.66
• LOG S: -3.42
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7