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

• ChemBase ID: 327555
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC1(c3ccc(cc3)F)COCC1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)CC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-15(26)22-11-18-10-19-12-24(7-8-25(19)23-18)13-20(6-9-27-14-20)16-2-4-17(21)5-3-16/h2-5,10H,6-9,11-14H2,1H3,(H,22,26)
• InChIKey: HRHPDXKCFPMNAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.146809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83526534
• LogD (pH = 7.4): 0.67661124
• Log P: 0.90469813
• Molar Refractivity: 112.0556 cm^3
• Polarizability: 38.475792 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -3.34
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5