5-methyl-3-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-oxazole

• ChemBase ID: 710253
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c12c(n[nH]c2CCN(C(=O)c2noc(c2)C)C1)c1ccccc1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C17H16N4O2/c1-11-9-15(20-23-11)17(22)21-8-7-14-13(10-21)16(19-18-14)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,18,19)
• InChIKey: XAHZHACYDRRFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-oxazole
• IUPAC Traditional name: 5-methyl-3-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-oxazole
• Synonyms: 5-[(5-methyl-3-isoxazolyl)carbonyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0140233
• LogD (pH = 7.4): 2.014115
• Log P: 2.0141163
• Molar Refractivity: 87.5112 cm^3
• Polarizability: 33.055664 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -4.36
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2