2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-6-methyl-4H-pyran-4-one

• ChemBase ID: 539982
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(n(nc(n1)C)C1CCCCC1)c1cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)c1nc(nn1C1CCCCC1)C
• InChI: InChI=1S/C15H19N3O2/c1-10-8-13(19)9-14(20-10)15-16-11(2)17-18(15)12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3
• InChIKey: BHDFIPYLSKMZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-6-methyl-4H-pyran-4-one
• IUPAC Traditional name: 2-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-6-methylpyran-4-one
• Synonyms: 2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-6-methyl-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0908306
• LogD (pH = 7.4): 2.0908318
• Log P: 2.0908318
• Molar Refractivity: 90.631 cm^3
• Polarizability: 28.941456 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -2.95
• Polar Surface Area: 60.92 Å^2
• Rotatable Bonds: 2