5-acetyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 383052
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1nn2c(c1)CN(CC2)C(=O)C)C
• InChI: InChI=1S/C17H24N6O2/c1-12(2)9-22-11-18-7-15(22)8-19-17(25)16-6-14-10-21(13(3)24)4-5-23(14)20-16/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,19,25)
• InChIKey: YKRNXSJQGNTWHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-acetyl-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70324
• LogD (pH = 7.4): -0.26050007
• Log P: -0.2279767
• Molar Refractivity: 105.3727 cm^3
• Polarizability: 35.24658 Å^3
• Polar Surface Area: 85.05 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: -0.55
• LOG S: -2.56
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5