3-(2-phenylethyl)-5-(1H-pyrazol-1-ylmethyl)-1,2,4-oxadiazole

• ChemBase ID: 338796
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: n1c(onc1CCc1ccccc1)Cn1nccc1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)Cn1cccn1
• InChI: InChI=1S/C14H14N4O/c1-2-5-12(6-3-1)7-8-13-16-14(19-17-13)11-18-10-4-9-15-18/h1-6,9-10H,7-8,11H2
• InChIKey: BMMMNZPWIQJQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-5-(1H-pyrazol-1-ylmethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2-phenylethyl)-5-(pyrazol-1-ylmethyl)-1,2,4-oxadiazole
• Synonyms: 3-(2-phenylethyl)-5-(1H-pyrazol-1-ylmethyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7668328
• LogD (pH = 7.4): 2.7669451
• Log P: 2.7669466
• Molar Refractivity: 83.4644 cm^3
• Polarizability: 26.726194 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -2.81
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5