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

• ChemBase ID: 555631
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(OC(C)C)cc1)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC(C)C)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)27-19-6-5-16(9-20(19)26-4)12-23-7-8-24-18(13-23)10-17(22-24)11-21-15(3)25/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,21,25)
• InChIKey: JGRTXCAFKOAWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC Traditional name: N-({5-[(4-isopropoxy-3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• Synonyms: N-{[5-(4-isopropoxy-3-methoxybenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.110382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13610613
• LogD (pH = 7.4): 1.1746075
• Log P: 1.2995793
• Molar Refractivity: 115.514 cm^3
• Polarizability: 40.263046 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.35
• LOG S: -3.52
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7