2-{5-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 581026
• Molecular Formular: C16H18F3N5O2
• Molecular Mass: 369.3416296
• Monoisotopic Mass: 369.1412595
• SMILES: n1(c(nc(n1)CCOC)c1cc2ncn(c2cc1)CCO)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)c1ccc2c(c1)ncn2CCO)CC(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c1-26-7-4-14-21-15(24(22-14)9-16(17,18)19)11-2-3-13-12(8-11)20-10-23(13)5-6-25/h2-3,8,10,25H,4-7,9H2,1H3
• InChIKey: AWHXXUQDQFALTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-{5-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-benzimidazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7793565
• LogD (pH = 7.4): 1.9816641
• Log P: 1.9851829
• Molar Refractivity: 110.5639 cm^3
• Polarizability: 34.06952 Å^3
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.56
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 8