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

• ChemBase ID: 670440
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1oc(cc1)c1ccc(cc1)C)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N4O2/c1-15-3-5-17(6-4-15)21-8-7-20(27-21)14-24-9-10-25-19(13-24)11-18(23-25)12-22-16(2)26/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: RNWFILVUTQHFSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.959375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1137478
• LogD (pH = 7.4): 1.9487629
• Log P: 1.9824334
• Molar Refractivity: 115.866 cm^3
• Polarizability: 41.121002 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