2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase ID: 863221
• Molecular Formular: C11H16F3N3O
• Molecular Mass: 263.2594496
• Monoisotopic Mass: 263.12454681
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCC(F)(F)F)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C11H16F3N3O/c1-7(2)9-15-4-5-17(9)8(3)10(18)16-6-11(12,13)14/h4-5,7-8H,6H2,1-3H3,(H,16,18)
• InChIKey: QCAWVVUDLCDAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.604821
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91284496
• LogD (pH = 7.4): 1.7275741
• Log P: 1.863616
• Molar Refractivity: 60.2991 cm^3
• Polarizability: 22.424433 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.27
• LOG S: -2.21
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5