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

• ChemBase ID: 569666
• Molecular Formular: C13H14N6
• Molecular Mass: 254.29046
• Monoisotopic Mass: 254.12799448
• SMILES: c1(nnn(c1)Cc1ncc[nH]1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nnn(c1)Cc1ncc[nH]1
• InChI: InChI=1S/C13H14N6/c1-2-10-3-4-11(16-7-10)12-8-19(18-17-12)9-13-14-5-6-15-13/h3-8H,2,9H2,1H3,(H,14,15)
• InChIKey: OHUSBTDLJIHNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.036751
• LogD (pH = 7.4): 1.7996585
• Log P: 1.8586432
• Molar Refractivity: 82.0903 cm^3
• Polarizability: 28.096935 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -1.54
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4