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

• ChemBase ID: 699738
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C18H24N4O2/c1-3-24-18-6-4-15(5-7-18)12-21-8-9-22-17(13-21)10-16(20-22)11-19-14(2)23/h4-7,10H,3,8-9,11-13H2,1-2H3,(H,19,23)
• InChIKey: AJGWDIPUUMAUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 35.897022 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.220794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53724575
• LogD (pH = 7.4): 0.8736186
• Log P: 1.0406755
• Molar Refractivity: 104.632 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -3.06