5-(3-cyclohexyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 395560
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1c(c2c(n[nH]c2)C2CCCCC2)onc1C1COCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H20N4O2/c1-2-4-10(5-3-1)13-12(8-16-18-13)15-17-14(19-21-15)11-6-7-20-9-11/h8,10-11H,1-7,9H2,(H,16,18)
• InChIKey: SDRYNZTYKNEQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyclohexyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(3-cyclohexyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-(3-cyclohexyl-1H-pyrazol-4-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Log P: 2.8707142
• Molar Refractivity: 89.8769 cm^3
• Polarizability: 30.052565 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.843148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8705783
• LogD (pH = 7.4): 2.8691633

供应商提供(Chembridge)

• Log P: 2.77
• LOG S: -3.66
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1