3-{1-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]-2,2,2-trifluoroethyl}pyridine

• ChemBase ID: 727264
• Molecular Formular: C18H16F3N3O2
• Molecular Mass: 363.3337496
• Monoisotopic Mass: 363.11946143
• SMILES: n1(c(c2c(c(OC)ccc2)OC)ncc1)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: COc1c(OC)cccc1c1nccn1C(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H16F3N3O2/c1-25-14-7-3-6-13(15(14)26-2)17-23-9-10-24(17)16(18(19,20)21)12-5-4-8-22-11-12/h3-11,16H,1-2H3
• InChIKey: FCEWAQDFZYOCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]-2,2,2-trifluoroethyl}pyridine
• IUPAC Traditional name: 3-{1-[2-(2,3-dimethoxyphenyl)imidazol-1-yl]-2,2,2-trifluoroethyl}pyridine
• Synonyms: 3-{1-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]-2,2,2-trifluoroethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9009922
• LogD (pH = 7.4): 3.3011174
• Log P: 3.3095436
• Molar Refractivity: 99.5135 cm^3
• Polarizability: 33.95973 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -2.98
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6