5-cyclopentyl-3-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase ID: 431150
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: n1c(noc1C1CCCC1)Cn1nnc(c1)C1COCC1
• Canonical SMILES: C1CCC(C1)c1onc(n1)Cn1nnc(c1)C1CCOC1
• InChI: InChI=1S/C14H19N5O2/c1-2-4-10(3-1)14-15-13(17-21-14)8-19-7-12(16-18-19)11-5-6-20-9-11/h7,10-11H,1-6,8-9H2
• InChIKey: YJKLLSQMGKCDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopentyl-3-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 5-cyclopentyl-3-{[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole
• Synonyms: 5-cyclopentyl-3-{[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8235837
• LogD (pH = 7.4): 1.823587
• Log P: 1.823587
• Molar Refractivity: 87.6869 cm^3
• Polarizability: 28.464365 Å^3
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.51
• LOG S: -1.75
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 4