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

• ChemBase ID: 845364
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1(c(nc(n1)COCC)C1COCC1)c1nccc(c1)C
• Canonical SMILES: CCOCc1nn(c(n1)C1COCC1)c1nccc(c1)C
• InChI: InChI=1S/C15H20N4O2/c1-3-20-10-13-17-15(12-5-7-21-9-12)19(18-13)14-8-11(2)4-6-16-14/h4,6,8,12H,3,5,7,9-10H2,1-2H3
• InChIKey: WVKOEQIWQKNWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.087162
• LogD (pH = 7.4): 2.0873148
• Log P: 2.087317
• Molar Refractivity: 81.0544 cm^3
• Polarizability: 30.20195 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: 0.95
• LOG S: -2.12
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5