2-{[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-5-methylpyrazine

• ChemBase ID: 755190
• Molecular Formular: C11H11N7
• Molecular Mass: 241.25194
• Monoisotopic Mass: 241.10759339
• SMILES: c1(nnn(c1)Cc1ncc(nc1)C)c1ncc[nH]1
• Canonical SMILES: Cc1cnc(cn1)Cn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C11H11N7/c1-8-4-15-9(5-14-8)6-18-7-10(16-17-18)11-12-2-3-13-11/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: PVIMGTNXVWHVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-5-methylpyrazine
• IUPAC Traditional name: 2-{[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]methyl}-5-methylpyrazine
• Synonyms: 2-{[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-5-methylpyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2762162
• LogD (pH = 7.4): -0.18705644
• Log P: -0.1856491
• Molar Refractivity: 85.3709 cm^3
• Polarizability: 24.700436 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.99
• LOG S: -1.43
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3