3-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}phenyl)-1H-1,2,4-triazole

• ChemBase ID: 372858
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)c1c(c3nc[nH]n3)cccc1)C2
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C22H20N6O/c29-22(20-9-5-4-8-19(20)21-23-15-24-25-21)27-10-11-28-18(14-27)13-17(26-28)12-16-6-2-1-3-7-16/h1-9,13,15H,10-12,14H2,(H,23,24,25)
• InChIKey: CYVLTIZCFXGCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}phenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}phenyl)-1H-1,2,4-triazole
• Synonyms: 2-benzyl-5-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.822555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.988883
• LogD (pH = 7.4): 2.9735947
• Log P: 2.9894068
• Molar Refractivity: 133.9403 cm^3
• Polarizability: 41.913258 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.77
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4