N-{[5-(3-fluoropyridin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase ID: 522245
• Molecular Formular: C14H16FN5O
• Molecular Mass: 289.3081432
• Monoisotopic Mass: 289.13388838
• SMILES: c12n(nc(c1)CNC(=O)C)CCN(c1ncccc1F)C2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)c1ncccc1F
• InChI: InChI=1S/C14H16FN5O/c1-10(21)17-8-11-7-12-9-19(5-6-20(12)18-11)14-13(15)3-2-4-16-14/h2-4,7H,5-6,8-9H2,1H3,(H,17,21)
• InChIKey: XKEOEAREXNWNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3-fluoropyridin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[5-(3-fluoropyridin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• Synonyms: N-{[5-(3-fluoropyridin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51318294
• LogD (pH = 7.4): 0.5274873
• Log P: 0.527673
• Molar Refractivity: 87.6791 cm^3
• Polarizability: 28.152979 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.78
• LOG S: -1.95
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3