2-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-3-methylpyridine

• ChemBase ID: 564765
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: c1(nnn(c1)C(Cc1ncccc1C)C)c1ncc[nH]1
• Canonical SMILES: Cc1cccnc1CC(n1nnc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C14H16N6/c1-10-4-3-5-15-12(10)8-11(2)20-9-13(18-19-20)14-16-6-7-17-14/h3-7,9,11H,8H2,1-2H3,(H,16,17)
• InChIKey: WMDDMBAEUIPRRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-3-methylpyridine
• IUPAC Traditional name: 2-{2-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]propyl}-3-methylpyridine
• Synonyms: 2-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-3-methylpyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5572324
• LogD (pH = 7.4): 2.0568898
• Log P: 2.0676622
• Molar Refractivity: 97.0957 cm^3
• Polarizability: 29.182787 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: 0.78
• LOG S: -0.52
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4