5-(2,4-difluoro-3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 847109
• Molecular Formular: C17H15F2N3O
• Molecular Mass: 315.3173064
• Monoisotopic Mass: 315.11831856
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H15F2N3O/c1-23-16-13(18)9-8-12(15(16)19)17-20-14(21-22-17)10-7-11-5-3-2-4-6-11/h2-6,8-9H,7,10H2,1H3,(H,20,21,22)
• InChIKey: SHOLHZHYICLHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluoro-3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2,4-difluoro-3-methoxyphenyl)-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-(2,4-difluoro-3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.651801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.522126
• LogD (pH = 7.4): 4.338783
• Log P: 4.525126
• Molar Refractivity: 94.8644 cm^3
• Polarizability: 31.50714 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.05
• LOG S: -4.96
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5