8-methoxy-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]quinoline

• ChemBase ID: 455815
• Molecular Formular: C18H14N4O
• Molecular Mass: 302.32996
• Monoisotopic Mass: 302.11676109
• SMILES: n1(c2cc(c3c4c(nccc4)c(cc3)OC)ccc2)cnnc1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H14N4O/c1-23-17-8-7-15(16-6-3-9-19-18(16)17)13-4-2-5-14(10-13)22-11-20-21-12-22/h2-12H,1H3
• InChIKey: PAGBZIZUPWYCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]quinoline
• IUPAC Traditional name: 8-methoxy-5-[3-(1,2,4-triazol-4-yl)phenyl]quinoline
• Synonyms: 8-methoxy-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.422349
• LogD (pH = 7.4): 2.423157
• Log P: 2.4231675
• Molar Refractivity: 99.7433 cm^3
• Polarizability: 36.72736 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -3.63
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3