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

• ChemBase ID: 541371
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(c3oc(cc3)C)cccc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C21H24N4O2/c1-15-7-8-21(27-15)20-6-4-3-5-17(20)13-24-9-10-25-19(14-24)11-18(23-25)12-22-16(2)26/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: SSQQQFKSLPKMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3215406
• LogD (pH = 7.4): 1.6258483
• Log P: 1.7485722
• Molar Refractivity: 116.097 cm^3
• Polarizability: 41.121082 Å^3
• Polar Surface Area: 63.3 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: 1.26
• LOG S: -2.93
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5