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

• ChemBase ID: 332475
• Molecular Formular: C17H17F3N4
• Molecular Mass: 334.3388896
• Monoisotopic Mass: 334.14053122
• SMILES: n1(c(nc(n1)CC(C)C)CC(F)(F)F)c1c2ncccc2ccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CC(F)(F)F)c1cccc2c1nccc2)C
• InChI: InChI=1S/C17H17F3N4/c1-11(2)9-14-22-15(10-17(18,19)20)24(23-14)13-7-3-5-12-6-4-8-21-16(12)13/h3-8,11H,9-10H2,1-2H3
• InChIKey: ICXZNDGLYBFZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.601258
• LogD (pH = 7.4): 4.6035485
• Log P: 4.603578
• Molar Refractivity: 85.9161 cm^3
• Polarizability: 33.14018 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -4.69
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4