5-[1-(1H-imidazol-2-ylmethyl)-1H-1,2,3-triazol-4-yl]quinoline

• ChemBase ID: 322307
• Molecular Formular: C15H12N6
• Molecular Mass: 276.29598
• Monoisotopic Mass: 276.11234441
• SMILES: c1(nnn(c1)Cc1ncc[nH]1)c1c2c(nccc2)ccc1
• Canonical SMILES: c1cnc([nH]1)Cn1nnc(c1)c1cccc2c1cccn2
• InChI: InChI=1S/C15H12N6/c1-3-12(11-4-2-6-16-13(11)5-1)14-9-21(20-19-14)10-15-17-7-8-18-15/h1-9H,10H2,(H,17,18)
• InChIKey: QLYYCBAAHMJUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -1.89
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.047844
• LogD (pH = 7.4): 1.8306328
• Log P: 1.8901299
• Molar Refractivity: 88.8983 cm^3
• Polarizability: 32.038532 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.999116
• H Acceptors: 4