2-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 405288
• Molecular Formular: C13H12F3N7
• Molecular Mass: 323.2764896
• Monoisotopic Mass: 323.11062808
• SMILES: c1(nnn(c1)CCc1nc(C(F)(F)F)cc(n1)C)c1ncc[nH]1
• Canonical SMILES: Cc1nc(CCn2nnc(c2)c2[nH]ccn2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N7/c1-8-6-10(13(14,15)16)20-11(19-8)2-5-23-7-9(21-22-23)12-17-3-4-18-12/h3-4,6-7H,2,5H2,1H3,(H,17,18)
• InChIKey: WBGZTMWNDRLTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-{2-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• Synonyms: 2-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4-methyl-6-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.2
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.75

JChem

• Molar Refractivity: 96.683 cm^3
• Polarizability: 27.690723 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.964812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9248077
• LogD (pH = 7.4): 2.016351
• Log P: 2.017789