3-[4-phenyl-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]quinoline

• ChemBase ID: 642330
• Molecular Formular: C21H15N3
• Molecular Mass: 309.3639
• Monoisotopic Mass: 309.1265975
• SMILES: c1(c(ncn1CC#C)c1ccccc1)c1cc2c(nc1)cccc2
• Canonical SMILES: C#CCn1cnc(c1c1cnc2c(c1)cccc2)c1ccccc1
• InChI: InChI=1S/C21H15N3/c1-2-12-24-15-23-20(16-8-4-3-5-9-16)21(24)18-13-17-10-6-7-11-19(17)22-14-18/h1,3-11,13-15H,12H2
• InChIKey: QBYFRLXCNXQVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-phenyl-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]quinoline
• IUPAC Traditional name: 3-[5-phenyl-3-(prop-2-yn-1-yl)imidazol-4-yl]quinoline
• Synonyms: 3-(4-phenyl-1-prop-2-yn-1-yl-1H-imidazol-5-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.899345
• LogD (pH = 7.4): 4.061882
• Log P: 4.0644917
• Molar Refractivity: 95.1889 cm^3
• Polarizability: 40.393856 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.66
• LOG S: -4.58
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4