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

• ChemBase ID: 696986
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: n1(nc(c(c1C)C)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: Cc1nn(c(c1C)C)Cc1onc(n1)C1CCOC1
• InChI: InChI=1S/C13H18N4O2/c1-8-9(2)15-17(10(8)3)6-12-14-13(16-19-12)11-4-5-18-7-11/h11H,4-7H2,1-3H3
• InChIKey: JVHKYJYKVGTUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4253243
• LogD (pH = 7.4): 1.4275736
• Log P: 1.4276023
• Molar Refractivity: 82.9196 cm^3
• Polarizability: 26.201523 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.01
• LOG S: -1.98
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3