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

• ChemBase ID: 763072
• Molecular Formular: C19H19FN4O2
• Molecular Mass: 354.3781632
• Monoisotopic Mass: 354.14920409
• SMILES: c12c(noc2CCN(C(=O)C(n2nccc2)CC)C1)c1cc(F)ccc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F)n1cccn1
• InChI: InChI=1S/C19H19FN4O2/c1-2-16(24-9-4-8-21-24)19(25)23-10-7-17-15(12-23)18(22-26-17)13-5-3-6-14(20)11-13/h3-6,8-9,11,16H,2,7,10,12H2,1H3
• InChIKey: HLRQTRLJDSOJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 3-(3-fluorophenyl)-5-[2-(1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.6067684
• Log P: 2.6067696
• Molar Refractivity: 106.0122 cm^3
• Polarizability: 36.69905 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.606665

供应商提供(Chembridge)

• Log P: 2.12
• LOG S: -3.59
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0