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

• ChemBase ID: 683938
• Molecular Formular: C14H18FN3
• Molecular Mass: 247.3112232
• Monoisotopic Mass: 247.14847581
• SMILES: n1(c(ncn1)CCCc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CCCc1ncnn1C(C)C
• InChI: InChI=1S/C14H18FN3/c1-11(2)18-14(16-10-17-18)5-3-4-12-6-8-13(15)9-7-12/h6-11H,3-5H2,1-2H3
• InChIKey: DGBMEODDDBPYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-fluorophenyl)propyl]-1-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[3-(4-fluorophenyl)propyl]-1-isopropyl-1,2,4-triazole
• Synonyms: 5-[3-(4-fluorophenyl)propyl]-1-isopropyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4764593
• LogD (pH = 7.4): 3.4772036
• Log P: 3.4772131
• Molar Refractivity: 81.8839 cm^3
• Polarizability: 26.316536 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -3.52
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5