3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-oxazole

• ChemBase ID: 769180
• Molecular Formular: C22H18N4O2
• Molecular Mass: 370.40392
• Monoisotopic Mass: 370.14297584
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nocc2)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1nocc1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H18N4O2/c27-22(20-11-13-28-25-20)26-12-10-19-18(14-26)21(24-23-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H,23,24)
• InChIKey: IFJWLLZJGNPXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-oxazole
• IUPAC Traditional name: 3-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-oxazole
• Synonyms: 3-biphenyl-4-yl-5-(isoxazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4616878
• LogD (pH = 7.4): 3.461779
• Log P: 3.4617803
• Molar Refractivity: 107.4977 cm^3
• Polarizability: 42.260735 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.47
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3