2-ethoxy-3-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

• ChemBase ID: 335750
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: n1nc(cn1Cc1c(nccc1)OCC)C1COCC1
• Canonical SMILES: CCOc1ncccc1Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C14H18N4O2/c1-2-20-14-11(4-3-6-15-14)8-18-9-13(16-17-18)12-5-7-19-10-12/h3-4,6,9,12H,2,5,7-8,10H2,1H3
• InChIKey: ILUNQTFIHAKIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5828272
• LogD (pH = 7.4): 1.5843207
• Log P: 1.5843397
• Molar Refractivity: 85.8866 cm^3
• Polarizability: 28.356335 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.73
• LOG S: -1.82
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5