1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-1,2,4-triazole

• ChemBase ID: 318341
• Molecular Formular: C17H21FN6
• Molecular Mass: 328.3872432
• Monoisotopic Mass: 328.18117292
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)F)C(Cn1ncnc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)C(Cn1cncn1)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H21FN6/c1-12(2)8-16-21-17(13(3)9-23-11-19-10-20-23)24(22-16)15-6-4-14(18)5-7-15/h4-7,10-13H,8-9H2,1-3H3
• InChIKey: ZHISHDRSXSSZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazole
• Synonyms: 1-(4-fluorophenyl)-3-isobutyl-5-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5669796
• LogD (pH = 7.4): 3.5673497
• Log P: 3.5673544
• Molar Refractivity: 103.5021 cm^3
• Polarizability: 34.358665 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.45
• LOG S: -4.54
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6