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

• ChemBase ID: 556825
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccc1n1cncc1)C
• InChI: InChI=1S/C20H24N6O/c1-15(2)24-9-10-26-17(13-24)11-18(23-26)20(27)22-12-16-5-3-4-6-19(16)25-8-7-21-14-25/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,22,27)
• InChIKey: LGTFULJEULKHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)phenyl]methyl}-5-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)benzyl]-5-isopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43856838
• LogD (pH = 7.4): 1.7434359
• Log P: 1.8121661
• Molar Refractivity: 126.7441 cm^3
• Polarizability: 40.2596 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: 1.92
• LOG S: -3.5
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5