5-[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]-3-ethyl-1,2,4-oxadiazole

• ChemBase ID: 510147
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: c1(c2nc(no2)CC)nnn(c1)CC1CCCCC1
• Canonical SMILES: CCc1noc(n1)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C13H19N5O/c1-2-12-14-13(19-16-12)11-9-18(17-15-11)8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3
• InChIKey: GDASVHHJEPPUGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]-3-ethyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[1-(cyclohexylmethyl)-1,2,3-triazol-4-yl]-3-ethyl-1,2,4-oxadiazole
• Synonyms: 5-[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]-3-ethyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.246607
• LogD (pH = 7.4): 3.246607
• Log P: 3.246607
• Molar Refractivity: 93.6604 cm^3
• Polarizability: 27.378548 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -3.22
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4