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

• ChemBase ID: 471635
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: n1(nc(c(c1C)C)C)CCc1nc(no1)C1COCC1
• Canonical SMILES: Cc1nn(c(c1C)C)CCc1onc(n1)C1CCOC1
• InChI: InChI=1S/C14H20N4O2/c1-9-10(2)16-18(11(9)3)6-4-13-15-14(17-20-13)12-5-7-19-8-12/h12H,4-8H2,1-3H3
• InChIKey: SCTNLKNMLCCFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -2.22
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.6156855
• LogD (pH = 7.4): 1.6183486
• Log P: 1.6183826
• Molar Refractivity: 87.619 cm^3
• Polarizability: 27.95648 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4