2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 795070
• Molecular Formular: C13H13N7O
• Molecular Mass: 283.28862
• Monoisotopic Mass: 283.11815807
• SMILES: n1c([nH]nc1C1COCC1)c1nc(n2cnnc2)ccc1
• Canonical SMILES: O1CCC(C1)c1n[nH]c(n1)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C13H13N7O/c1-2-10(16-11(3-1)20-7-14-15-8-20)13-17-12(18-19-13)9-4-5-21-6-9/h1-3,7-9H,4-6H2,(H,17,18,19)
• InChIKey: JKRCEGLPEJWHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 2-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]-6-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 2-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.1398535
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5993477
• LogD (pH = 7.4): 0.5300027
• Log P: 0.60041565
• Molar Refractivity: 98.5904 cm^3
• Polarizability: 28.457603 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.49
• LOG S: -2.16
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 3