N-{1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1H-pyrazol-4-yl}-2-phenoxyacetamide

• ChemBase ID: 529534
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: n1(ncc(c1)NC(=O)COc1ccccc1)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCC(CC1)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c30-24(19-32-23-11-5-2-6-12-23)27-22-16-26-29(17-22)18-25(31)28-14-7-10-21(13-15-28)20-8-3-1-4-9-20/h1-6,8-9,11-12,16-17,21H,7,10,13-15,18-19H2,(H,27,30)
• InChIKey: KUCRKNSKHCCBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1H-pyrazol-4-yl}-2-phenoxyacetamide
• IUPAC Traditional name: N-{1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrazol-4-yl}-2-phenoxyacetamide
• Synonyms: N-{1-[2-oxo-2-(4-phenyl-1-azepanyl)ethyl]-1H-pyrazol-4-yl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.10289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9898524
• LogD (pH = 7.4): 2.9897885
• Log P: 2.9898705
• Molar Refractivity: 134.8733 cm^3
• Polarizability: 47.094337 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.62
• LOG S: -5.67
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7