1-(2-fluorophenyl)-3-(oxan-4-yl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 567540
• Molecular Formular: C21H26FN5O
• Molecular Mass: 383.4624432
• Monoisotopic Mass: 383.2121387
• SMILES: n1(nc(nc1CCc1c(n(nc1C)C)C)C1CCOCC1)c1c(F)cccc1
• Canonical SMILES: Cc1nn(c(c1CCc1nc(nn1c1ccccc1F)C1CCOCC1)C)C
• InChI: InChI=1S/C21H26FN5O/c1-14-17(15(2)26(3)24-14)8-9-20-23-21(16-10-12-28-13-11-16)25-27(20)19-7-5-4-6-18(19)22/h4-7,16H,8-13H2,1-3H3
• InChIKey: AQJIUAJKMPMFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-3-(oxan-4-yl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-fluorophenyl)-3-(oxan-4-yl)-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-triazole
• Synonyms: 1-(2-fluorophenyl)-3-(tetrahydro-2H-pyran-4-yl)-5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.419368
• LogD (pH = 7.4): 3.4222572
• Log P: 3.4222941
• Molar Refractivity: 119.5935 cm^3
• Polarizability: 40.4981 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -4.65
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 5