5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 459190
• Molecular Formular: C14H17N7O
• Molecular Mass: 299.33108
• Monoisotopic Mass: 299.1494582
• SMILES: c12n(nc(n1)Cc1nc(n[nH]1)C1COCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)Cc1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C14H17N7O/c1-8-5-9(2)21-14(15-8)17-12(20-21)6-11-16-13(19-18-11)10-3-4-22-7-10/h5,10H,3-4,6-7H2,1-2H3,(H,16,18,19)
• InChIKey: ZSQNWINKZWLBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-5-(oxolan-3-yl)-2H-1,2,4-triazole
• Synonyms: 5,7-dimethyl-2-{[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: -0.29
• LOG S: -2.45
• Polar Surface Area: 93.88 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.110873
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.670862
• LogD (pH = 7.4): 1.6629274
• Log P: 1.6710609
• Molar Refractivity: 93.6512 cm^3
• Polarizability: 29.644804 Å^3
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 3