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

• ChemBase ID: 788214
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: n12c(cc(n1)CNC(=O)Cc1c(ccc(c1)OC)OC)CN(CC2)CC(C)C
• Canonical SMILES: COc1ccc(cc1CC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C)OC
• InChI: InChI=1S/C21H30N4O3/c1-15(2)13-24-7-8-25-18(14-24)11-17(23-25)12-22-21(26)10-16-9-19(27-3)5-6-20(16)28-4/h5-6,9,11,15H,7-8,10,12-14H2,1-4H3,(H,22,26)
• InChIKey: FPKZEFYELMEKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.979188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62735903
• LogD (pH = 7.4): 1.1409358
• Log P: 1.8803662
• Molar Refractivity: 120.2001 cm^3
• Polarizability: 42.10126 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -3.02
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8