2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one

• ChemBase ID: 656431
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n12c(cc(n1)Cc1ccccc1)CN(CC(=O)N1C[C@@H](O[C@@H](C1)C)C)CC2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-12-24(13-17(2)27-16)21(26)15-23-8-9-25-20(14-23)11-19(22-25)10-18-6-4-3-5-7-18/h3-7,11,16-17H,8-10,12-15H2,1-2H3/t16-,17+
• InChIKey: PLFRXGPZVNKDFU-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
• Synonyms: 2-benzyl-5-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6291616
• LogD (pH = 7.4): 1.7872922
• Log P: 1.7897313
• Molar Refractivity: 116.3383 cm^3
• Polarizability: 40.63356 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -4.09
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4