3-(1-phenylcyclopropyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazole

• ChemBase ID: 381071
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c1(C2(CC2)c2ccccc2)nc(on1)CCc1c[nH]nc1
• Canonical SMILES: c1ccc(cc1)C1(CC1)c1noc(n1)CCc1c[nH]nc1
• InChI: InChI=1S/C16H16N4O/c1-2-4-13(5-3-1)16(8-9-16)15-19-14(21-20-15)7-6-12-10-17-18-11-12/h1-5,10-11H,6-9H2,(H,17,18)
• InChIKey: LFESUQDNASJENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.488332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.509228
• LogD (pH = 7.4): 3.5093927
• Log P: 3.509395
• Molar Refractivity: 91.2391 cm^3
• Polarizability: 29.674698 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -2.82
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5