1-(4-methoxyphenyl)-3-(2-methylpropyl)-5-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 690401
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1(c(nc(n1)CC(C)C)C1CCOCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C1CCOCC1)CC(C)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)12-17-19-18(14-8-10-23-11-9-14)21(20-17)15-4-6-16(22-3)7-5-15/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: UIEGAEKNRARXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-(2-methylpropyl)-5-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole
• Synonyms: 3-isobutyl-1-(4-methoxyphenyl)-5-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5298874
• LogD (pH = 7.4): 3.5300412
• Log P: 3.5300431
• Molar Refractivity: 91.6493 cm^3
• Polarizability: 35.41341 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.48
• LOG S: -4.47
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5