1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 859320
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: c12c(noc2CCN(C1)C(=O)Cn1nccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C23H20N4O2/c28-22(16-27-13-4-12-24-27)26-14-11-21-20(15-26)23(25-29-21)19-9-7-18(8-10-19)17-5-2-1-3-6-17/h1-10,12-13H,11,14-16H2
• InChIKey: AOAFBOVMAXDQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyrazol-1-yl)ethanone
• Synonyms: 3-(4-biphenylyl)-5-(1H-pyrazol-1-ylacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.019894
• LogD (pH = 7.4): 3.020005
• Log P: 3.0200064
• Molar Refractivity: 121.9141 cm^3
• Polarizability: 44.32517 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.1
• LOG S: -4.84
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4