2-[3-(furan-2-yl)-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazol-1-yl]-4-methylpyridine

• ChemBase ID: 698154
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: n1(c(nc(n1)c1occc1)C1(OCCC1)C)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1C1(C)CCCO1)c1ccco1
• InChI: InChI=1S/C17H18N4O2/c1-12-6-8-18-14(11-12)21-16(17(2)7-4-10-23-17)19-15(20-21)13-5-3-9-22-13/h3,5-6,8-9,11H,4,7,10H2,1-2H3
• InChIKey: WXUIDDYCTJDKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazol-1-yl]-4-methylpyridine
• IUPAC Traditional name: 2-[3-(furan-2-yl)-5-(2-methyloxolan-2-yl)-1,2,4-triazol-1-yl]-4-methylpyridine
• Synonyms: 2-[3-(2-furyl)-5-(2-methyltetrahydrofuran-2-yl)-1H-1,2,4-triazol-1-yl]-4-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4251223
• LogD (pH = 7.4): 3.4252417
• Log P: 3.4252431
• Molar Refractivity: 97.4873 cm^3
• Polarizability: 33.048317 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.0
• LOG S: -3.17
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3