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

• ChemBase ID: 836164
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: n1n(cc(n1)CN1Cc2n(nc(c2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H18N6/c1-13-9-16-12-20(7-8-21(16)18-13)10-14-11-22(19-17-14)15-5-3-2-4-6-15/h2-6,9,11H,7-8,10,12H2,1H3
• InChIKey: JUNGOARCIIJWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7269534
• LogD (pH = 7.4): 1.6858252
• Log P: 1.7332367
• Molar Refractivity: 96.8132 cm^3
• Polarizability: 32.76828 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -1.41
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 3