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

• ChemBase ID: 355010
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1cn(nc1)C)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C18H18FN5O2/c1-23-9-14(8-20-23)21-17(25)11-24-6-5-16-15(10-24)18(22-26-16)12-3-2-4-13(19)7-12/h2-4,7-9H,5-6,10-11H2,1H3,(H,21,25)
• InChIKey: RKFAYOAAPOVASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide
• Synonyms: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86202
• LogD (pH = 7.4): 1.5068907
• Log P: 1.526299
• Molar Refractivity: 107.5861 cm^3
• Polarizability: 36.229744 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -2.93
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4