2-[3-(1H-imidazol-1-yl)propyl]-6-methyl-4-(trifluoromethyl)pyridine

• ChemBase ID: 775364
• Molecular Formular: C13H14F3N3
• Molecular Mass: 269.2655696
• Monoisotopic Mass: 269.11398212
• SMILES: C(c1cc(nc(c1)CCCn1cncc1)C)(F)(F)F
• Canonical SMILES: Cc1nc(CCCn2cncc2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3/c1-10-7-11(13(14,15)16)8-12(18-10)3-2-5-19-6-4-17-9-19/h4,6-9H,2-3,5H2,1H3
• InChIKey: AZCSTKYLWJJXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-yl)propyl]-6-methyl-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-[3-(imidazol-1-yl)propyl]-6-methyl-4-(trifluoromethyl)pyridine
• Synonyms: 2-[3-(1H-imidazol-1-yl)propyl]-6-methyl-4-(trifluoromethyl)pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 1.95
• LOG S: -2.83
• Polar Surface Area: 30.71 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0272895
• LogD (pH = 7.4): 2.1140645
• Log P: 2.201617
• Molar Refractivity: 65.8626 cm^3
• Polarizability: 24.07358 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5