1-{2-[1-(2-fluorophenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine

• ChemBase ID: 378535
• Molecular Formular: C20H23FN6
• Molecular Mass: 366.4352232
• Monoisotopic Mass: 366.19682299
• SMILES: n1(nc(nc1CCN1CCN(CC1)C)c1ccncc1)c1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1)CCc1nc(nn1c1ccccc1F)c1ccncc1
• InChI: InChI=1S/C20H23FN6/c1-25-12-14-26(15-13-25)11-8-19-23-20(16-6-9-22-10-7-16)24-27(19)18-5-3-2-4-17(18)21/h2-7,9-10H,8,11-15H2,1H3
• InChIKey: ZOMTYNSHIQQWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(2-fluorophenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{2-[2-(2-fluorophenyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}-4-methylpiperazine
• Synonyms: 1-{2-[1-(2-fluorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.08823791
• LogD (pH = 7.4): 1.7034949
• Log P: 2.709764
• Molar Refractivity: 115.6836 cm^3
• Polarizability: 40.694546 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -2.83
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5