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

• ChemBase ID: 619714
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: n12c(cc(n1)Cc1ccccc1)CN(CC(=O)NCc1c(F)cccc1)CC2
• Canonical SMILES: O=C(CN1CCn2c(C1)cc(n2)Cc1ccccc1)NCc1ccccc1F
• InChI: InChI=1S/C22H23FN4O/c23-21-9-5-4-8-18(21)14-24-22(28)16-26-10-11-27-20(15-26)13-19(25-27)12-17-6-2-1-3-7-17/h1-9,13H,10-12,14-16H2,(H,24,28)
• InChIKey: RQKKOJWNVIMRBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.380172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7112896
• LogD (pH = 7.4): 2.8170512
• Log P: 2.8185806
• Molar Refractivity: 118.3585 cm^3
• Polarizability: 40.704697 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.48
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6