4-[5-(dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

• ChemBase ID: 418751
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1c(onc1C)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1c(C)noc1C)C
• InChI: InChI=1S/C14H15N5O/c1-8-7-12(5-6-15-8)19-14(16-11(4)17-19)13-9(2)18-20-10(13)3/h5-7H,1-4H3
• InChIKey: QDWOCVHOCNXLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine
• IUPAC Traditional name: 4-[5-(dimethyl-1,2-oxazol-4-yl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyridine
• Synonyms: 4-[5-(3,5-dimethylisoxazol-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19190761
• LogD (pH = 7.4): 1.0175177
• Log P: 1.6754955
• Molar Refractivity: 86.9376 cm^3
• Polarizability: 28.94094 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.21
• LOG S: -2.2
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 2