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

• ChemBase ID: 620818
• Molecular Formular: C15H13ClN4O2
• Molecular Mass: 316.74232
• Monoisotopic Mass: 316.07270336
• SMILES: n1c(c2cc(n3nccc3)ccc2Cl)onc1C1COCC1
• Canonical SMILES: Clc1ccc(cc1c1onc(n1)C1COCC1)n1cccn1
• InChI: InChI=1S/C15H13ClN4O2/c16-13-3-2-11(20-6-1-5-17-20)8-12(13)15-18-14(19-22-15)10-4-7-21-9-10/h1-3,5-6,8,10H,4,7,9H2
• InChIKey: OVPVWMUXGCWLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9453654
• LogD (pH = 7.4): 2.945422
• Log P: 2.9454226
• Molar Refractivity: 93.5623 cm^3
• Polarizability: 31.946138 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: 1.8
• LOG S: -3.05
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3