1-{2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-pyrazole

• ChemBase ID: 865807
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: c12c(noc1CCN(C2)CCn1nccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1noc2c1CN(CC2)CCn1cccn1
• InChI: InChI=1S/C23H22N4O/c1-2-5-18(6-3-1)19-7-9-20(10-8-19)23-21-17-26(14-11-22(21)28-25-23)15-16-27-13-4-12-24-27/h1-10,12-13H,11,14-17H2
• InChIKey: LTIAFYFSBKRCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-pyrazole
• IUPAC Traditional name: 1-{2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrazole
• Synonyms: 3-biphenyl-4-yl-5-[2-(1H-pyrazol-1-yl)ethyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6469189
• LogD (pH = 7.4): 3.376884
• Log P: 3.920258
• Molar Refractivity: 122.233 cm^3
• Polarizability: 44.54364 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -3.88
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5