3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase ID: 549219
• Molecular Formular: C16H13FN4O2
• Molecular Mass: 312.2984232
• Monoisotopic Mass: 312.1022539
• SMILES: c12c(noc2CCN(C(=O)c2n[nH]cc2)C1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)c1cc[nH]n1
• InChI: InChI=1S/C16H13FN4O2/c17-12-4-2-1-3-10(12)15-11-9-21(8-6-14(11)23-20-15)16(22)13-5-7-18-19-13/h1-5,7H,6,8-9H2,(H,18,19)
• InChIKey: KZLAJALQTJGRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• Synonyms: 3-(2-fluorophenyl)-5-(1H-pyrazol-3-ylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.295525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.957248
• LogD (pH = 7.4): 1.9567089
• Log P: 1.9572569
• Molar Refractivity: 82.5779 cm^3
• Polarizability: 31.000944 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: 0.19
• LOG S: -2.95
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2