1-(2,4-difluorophenyl)-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 423245
• Molecular Formular: C15H15F2N5
• Molecular Mass: 303.3099064
• Monoisotopic Mass: 303.12955195
• SMILES: n1(c2c(cc(cc2)F)F)c(ncn1)CCc1n[nH]c(c1C)C
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncnc1CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C15H15F2N5/c1-9-10(2)20-21-13(9)4-6-15-18-8-19-22(15)14-5-3-11(16)7-12(14)17/h3,5,7-8H,4,6H2,1-2H3,(H,20,21)
• InChIKey: RJRSUXVPWVSTAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole
• Synonyms: 1-(2,4-difluorophenyl)-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.4378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.948279
• LogD (pH = 7.4): 2.95097
• Log P: 2.9510045
• Molar Refractivity: 81.2447 cm^3
• Polarizability: 29.364412 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.91
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4