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

• ChemBase ID: 563795
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: n1c(c2oc(cc2)Cn2nccc2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C14H14N4O3/c1-5-15-18(6-1)8-11-2-3-12(20-11)14-16-13(17-21-14)10-4-7-19-9-10/h1-3,5-6,10H,4,7-9H2
• InChIKey: JFJPMVAZYBUQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-3-yl)-5-[5-(1H-pyrazol-1-ylmethyl)furan-2-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(oxolan-3-yl)-5-[5-(pyrazol-1-ylmethyl)furan-2-yl]-1,2,4-oxadiazole
• Synonyms: 5-[5-(1H-pyrazol-1-ylmethyl)-2-furyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.386605
• LogD (pH = 7.4): 1.3867215
• Log P: 1.386723
• Molar Refractivity: 96.1802 cm^3
• Polarizability: 28.082176 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.09
• LOG S: -2.67
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 4