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

• ChemBase ID: 680240
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1(nc(nc1COCC)C1COCC1)c1c(cncc1)C
• Canonical SMILES: CCOCc1nc(nn1c1ccncc1C)C1COCC1
• InChI: InChI=1S/C15H20N4O2/c1-3-20-10-14-17-15(12-5-7-21-9-12)18-19(14)13-4-6-16-8-11(13)2/h4,6,8,12H,3,5,7,9-10H2,1-2H3
• InChIKey: RVTLFGOMADDUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.47187278
• LogD (pH = 7.4): 1.0563407
• Log P: 1.4609418
• Molar Refractivity: 80.7409 cm^3
• Polarizability: 30.855404 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