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

• ChemBase ID: 849066
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(n3nccc3)ccc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N6O/c1-15(26)20-12-17-11-19-14-23(8-9-25(19)22-17)13-16-4-2-5-18(10-16)24-7-3-6-21-24/h2-7,10-11H,8-9,12-14H2,1H3,(H,20,26)
• InChIKey: XSTIBZADYUEFSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58517104
• LogD (pH = 7.4): 0.78090566
• Log P: 0.9273574
• Molar Refractivity: 111.7819 cm^3
• Polarizability: 38.613045 Å^3
• Polar Surface Area: 67.98 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: -0.37
• LOG S: -2.75
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5