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

• ChemBase ID: 719944
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3)CC2)cc(no1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H14N4O2/c21-16(20-7-6-13-12(10-20)9-17-18-13)15-8-14(19-22-15)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,17,18)
• InChIKey: COMROQHCIBHHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6435375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6871752
• LogD (pH = 7.4): 1.6872286
• Log P: 1.6872295
• Molar Refractivity: 82.0453 cm^3
• Polarizability: 31.298414 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: -0.31
• LOG S: -2.38
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2