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

• ChemBase ID: 537927
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: n12c(cc(n1)CNC(=O)C(=O)N1CCCCC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-14(2)12-21-8-9-23-16(13-21)10-15(20-23)11-19-17(24)18(25)22-6-4-3-5-7-22/h10,14H,3-9,11-13H2,1-2H3,(H,19,24)
• InChIKey: QUHZUGKLMWROQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3438635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6959811
• LogD (pH = 7.4): 0.07230602
• Log P: 0.8117387
• Molar Refractivity: 108.1043 cm^3
• Polarizability: 37.17657 Å^3
• Polar Surface Area: 70.47 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: 0.15
• LOG S: -3.17
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5