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

• ChemBase ID: 672971
• Molecular Formular: C24H22N4O2
• Molecular Mass: 398.45708
• Monoisotopic Mass: 398.17427596
• SMILES: c12c(noc1CCN(C2)C(=O)CCn1nccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C24H22N4O2/c29-23(12-16-28-14-4-13-25-28)27-15-11-22-21(17-27)24(26-30-22)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h1-10,13-14H,11-12,15-17H2
• InChIKey: DCKIGFOLKPLPPG-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]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 3-(4-biphenylyl)-5-[3-(1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.256884
• LogD (pH = 7.4): 3.2570174
• Log P: 3.2570193
• Molar Refractivity: 126.6135 cm^3
• Polarizability: 46.171524 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -5.23
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5