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

• ChemBase ID: 838618
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(cc(cc1)F)C)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1C)F
• InChI: InChI=1S/C17H21FN4O/c1-12-7-15(18)4-3-14(12)10-21-5-6-22-17(11-21)8-16(20-22)9-19-13(2)23/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,23)
• InChIKey: GRALTYMFXIDYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.074723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.01301888
• LogD (pH = 7.4): 1.3517449
• Log P: 1.4976622
• Molar Refractivity: 98.6778 cm^3
• Polarizability: 32.97322 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.24
• LOG S: -3.02
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4