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

• ChemBase ID: 757151
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1(c(nc(n1)CC(C)C)CCOCC)c1c2ncccc2ccc1
• Canonical SMILES: CCOCCc1nc(nn1c1cccc2c1nccc2)CC(C)C
• InChI: InChI=1S/C19H24N4O/c1-4-24-12-10-18-21-17(13-14(2)3)22-23(18)16-9-5-7-15-8-6-11-20-19(15)16/h5-9,11,14H,4,10,12-13H2,1-3H3
• InChIKey: LJRWJTRFOQDUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8846402
• LogD (pH = 7.4): 3.887055
• Log P: 3.8870857
• Molar Refractivity: 96.2581 cm^3
• Polarizability: 38.44401 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.43
• LOG S: -4.5
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 7