6-(benzyloxy)-1-cyclohexyl-4-(1-ethyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 831327
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)C2CCCCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C24H32N4O3/c1-2-27-14-20(13-25-27)24(30)26-15-22(31-18-19-9-5-3-6-10-19)16-28(23(29)17-26)21-11-7-4-8-12-21/h3,5-6,9-10,13-14,21-22H,2,4,7-8,11-12,15-18H2,1H3
• InChIKey: RSDDNVJIIIXNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-cyclohexyl-4-(1-ethyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-cyclohexyl-4-(1-ethylpyrazole-4-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-cyclohexyl-4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.402025
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5392966
• LogD (pH = 7.4): 2.5393093
• Log P: 2.5393093
• Molar Refractivity: 130.6535 cm^3
• Polarizability: 45.71943 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.43
• LOG S: -3.98
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5