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

• ChemBase ID: 677328
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1c(n[nH]c1C1COCC1)c1cnccc1
• Canonical SMILES: C1OCC(C1)c1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C11H12N4O/c1-2-8(6-12-4-1)10-13-11(15-14-10)9-3-5-16-7-9/h1-2,4,6,9H,3,5,7H2,(H,13,14,15)
• InChIKey: JKBPWFXSWOVVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9298115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9900789
• LogD (pH = 7.4): 0.9847337
• Log P: 0.9970974
• Molar Refractivity: 70.6101 cm^3
• Polarizability: 22.886332 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -2.23
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2