2-{3-[1-(prop-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}quinoxaline

• ChemBase ID: 638511
• Molecular Formular: C20H16N4
• Molecular Mass: 312.36784
• Monoisotopic Mass: 312.13749653
• SMILES: n1c(ccn1CC=C)c1cc(c2nc3c(nc2)cccc3)ccc1
• Canonical SMILES: C=CCn1ccc(n1)c1cccc(c1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H16N4/c1-2-11-24-12-10-17(23-24)15-6-5-7-16(13-15)20-14-21-18-8-3-4-9-19(18)22-20/h2-10,12-14H,1,11H2
• InChIKey: WEHGSXLOLSFKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(prop-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}quinoxaline
• IUPAC Traditional name: 2-{3-[1-(prop-2-en-1-yl)pyrazol-3-yl]phenyl}quinoxaline
• Synonyms: 2-[3-(1-allyl-1H-pyrazol-3-yl)phenyl]quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5241914
• LogD (pH = 7.4): 4.524338
• Log P: 4.5243397
• Molar Refractivity: 105.0449 cm^3
• Polarizability: 40.315346 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.37
• LOG S: -5.21
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4