5-(2-butoxy-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole

• ChemBase ID: 750121
• Molecular Formular: C15H18FN3O
• Molecular Mass: 275.3213232
• Monoisotopic Mass: 275.14339043
• SMILES: n1c(c2c(cc(cc2)F)OCCCC)[nH]nc1C1CC1
• Canonical SMILES: CCCCOc1cc(F)ccc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H18FN3O/c1-2-3-8-20-13-9-11(16)6-7-12(13)15-17-14(18-19-15)10-4-5-10/h6-7,9-10H,2-5,8H2,1H3,(H,17,18,19)
• InChIKey: BPABCZFFSLOFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-butoxy-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-butoxy-4-fluorophenyl)-5-cyclopropyl-2H-1,2,4-triazole
• Synonyms: 5-(2-butoxy-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Polarizability: 28.942608 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.7218513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1276627
• LogD (pH = 7.4): 3.966748
• Log P: 4.130228
• Molar Refractivity: 86.5979 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -4.01