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

• ChemBase ID: 438317
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc3c(occ3)cc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C18H20N4O2/c1-13(23)19-10-16-9-17-12-21(5-6-22(17)20-16)11-14-2-3-18-15(8-14)4-7-24-18/h2-4,7-9H,5-6,10-12H2,1H3,(H,19,23)
• InChIKey: WLFXICPFICVZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.278387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48141497
• LogD (pH = 7.4): 0.86305016
• Log P: 1.0006623
• Molar Refractivity: 102.2613 cm^3
• Polarizability: 35.911713 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -3.03
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4