5-{1-[(5-fluoro-2-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}-8-methylquinoline

• ChemBase ID: 679392
• Molecular Formular: C20H17FN4
• Molecular Mass: 332.3741832
• Monoisotopic Mass: 332.14372478
• SMILES: c1(nnn(c1)Cc1c(ccc(c1)F)C)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cn1nnc(c1)c1ccc(c2c1cccn2)C)C
• InChI: InChI=1S/C20H17FN4/c1-13-5-7-16(21)10-15(13)11-25-12-19(23-24-25)17-8-6-14(2)20-18(17)4-3-9-22-20/h3-10,12H,11H2,1-2H3
• InChIKey: HWJNZWFUZQARDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(5-fluoro-2-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}-8-methylquinoline
• IUPAC Traditional name: 5-{1-[(5-fluoro-2-methylphenyl)methyl]-1,2,3-triazol-4-yl}-8-methylquinoline
• Synonyms: 5-[1-(5-fluoro-2-methylbenzyl)-1H-1,2,3-triazol-4-yl]-8-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.081796
• LogD (pH = 7.4): 5.1046777
• Log P: 5.104978
• Molar Refractivity: 106.9153 cm^3
• Polarizability: 38.39837 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.98
• LOG S: -5.02
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3