3-(cyclopropylmethyl)-5-[2-(4H-1,2,4-triazol-4-yl)phenoxymethyl]-1,2,4-oxadiazole

• ChemBase ID: 401574
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: n1c(noc1COc1c(n2cnnc2)cccc1)CC1CC1
• Canonical SMILES: c1ccc(c(c1)OCc1onc(n1)CC1CC1)n1cnnc1
• InChI: InChI=1S/C15H15N5O2/c1-2-4-13(12(3-1)20-9-16-17-10-20)21-8-15-18-14(19-22-15)7-11-5-6-11/h1-4,9-11H,5-8H2
• InChIKey: GHPAJFSQILBESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4981848
• LogD (pH = 7.4): 1.4983132
• Log P: 1.4983147
• Molar Refractivity: 91.8402 cm^3
• Polarizability: 30.33957 Å^3
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.39
• LOG S: -2.56
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 6