1,1,1-trifluoro-3-[2-(pyridin-3-yl)-1H-imidazol-1-yl]propan-2-ol

• ChemBase ID: 849849
• Molecular Formular: C11H10F3N3O
• Molecular Mass: 257.2118096
• Monoisotopic Mass: 257.07759662
• SMILES: n1(c(ncc1)c1cnccc1)CC(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)Cn1ccnc1c1cccnc1
• InChI: InChI=1S/C11H10F3N3O/c12-11(13,14)9(18)7-17-5-4-16-10(17)8-2-1-3-15-6-8/h1-6,9,18H,7H2
• InChIKey: ZXDDXQDCVIHLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-[2-(pyridin-3-yl)-1H-imidazol-1-yl]propan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-[2-(pyridin-3-yl)imidazol-1-yl]propan-2-ol
• Synonyms: 1,1,1-trifluoro-3-(2-pyridin-3-yl-1H-imidazol-1-yl)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.959492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7376517
• LogD (pH = 7.4): 1.1975466
• Log P: 1.2103109
• Molar Refractivity: 68.2668 cm^3
• Polarizability: 21.923807 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -2.67
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4