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

• ChemBase ID: 440941
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C18H24N4O3/c1-13(23)19-10-15-9-16-12-21(6-7-22(16)20-15)11-14-4-5-17(24-2)18(8-14)25-3/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,19,23)
• InChIKey: IOZUTSSGNBFYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.91000503
• LogD (pH = 7.4): 0.4010895
• Log P: 0.52619636
• Molar Refractivity: 106.3466 cm^3
• Polarizability: 36.586876 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.53
• LOG S: -2.57
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6