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

• ChemBase ID: 565404
• Molecular Formular: C10H11ClN4O2
• Molecular Mass: 254.67294
• Monoisotopic Mass: 254.05705329
• SMILES: n1c(noc1Cn1ncc(c1)Cl)C1COCC1
• Canonical SMILES: Clc1cnn(c1)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C10H11ClN4O2/c11-8-3-12-15(4-8)5-9-13-10(14-17-9)7-1-2-16-6-7/h3-4,7H,1-2,5-6H2
• InChIKey: QHBMFDUXWJETQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1347182
• LogD (pH = 7.4): 1.1347305
• Log P: 1.1347307
• Molar Refractivity: 72.942 cm^3
• Polarizability: 22.92958 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: 0.58
• LOG S: -1.55
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3