2-{1-[(4-fluorophenyl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl}ethan-1-ol

• ChemBase ID: 352604
• Molecular Formular: C16H16FN3O2
• Molecular Mass: 301.3155432
• Monoisotopic Mass: 301.12265499
• SMILES: c1(nc(n(n1)Cc1ccc(F)cc1)CCO)c1oc(cc1)C
• Canonical SMILES: OCCc1nc(nn1Cc1ccc(cc1)F)c1ccc(o1)C
• InChI: InChI=1S/C16H16FN3O2/c1-11-2-7-14(22-11)16-18-15(8-9-21)20(19-16)10-12-3-5-13(17)6-4-12/h2-7,21H,8-10H2,1H3
• InChIKey: SVTKMZMYRXTMFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl}ethan-1-ol
• IUPAC Traditional name: 2-{2-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl}ethanol
• Synonyms: 2-[1-(4-fluorobenzyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]ethanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.628459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7097511
• LogD (pH = 7.4): 2.7097628
• Log P: 2.709763
• Molar Refractivity: 102.7585 cm^3
• Polarizability: 30.436045 Å^3
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.35
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 5