1-cyclohexyl-5-(4-fluorophenoxymethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 849415
• Molecular Formular: C18H21FN6O
• Molecular Mass: 356.3973432
• Monoisotopic Mass: 356.17608754
• SMILES: c1(nc(nn1C1CCCCC1)Cn1ncnc1)COc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCc1nc(nn1C1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C18H21FN6O/c19-14-6-8-16(9-7-14)26-11-18-22-17(10-24-13-20-12-21-24)23-25(18)15-4-2-1-3-5-15/h6-9,12-13,15H,1-5,10-11H2
• InChIKey: XFRIVTXSIXFHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-5-(4-fluorophenoxymethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-cyclohexyl-5-(4-fluorophenoxymethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-cyclohexyl-5-[(4-fluorophenoxy)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9956203
• LogD (pH = 7.4): 2.9958348
• Log P: 2.9958377
• Molar Refractivity: 117.9697 cm^3
• Polarizability: 35.6027 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.51
• LOG S: -3.94
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6