5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 494208
• Molecular Formular: C12H10FN5
• Molecular Mass: 243.2397032
• Monoisotopic Mass: 243.09202357
• SMILES: c1(c2ncnn2C)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cc([nH]n1)c1ncnn1C
• InChI: InChI=1S/C12H10FN5/c1-18-12(14-7-15-18)11-6-10(16-17-11)8-2-4-9(13)5-3-8/h2-7H,1H3,(H,16,17)
• InChIKey: MUYNKUBRBLNLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.379349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1391983
• LogD (pH = 7.4): 2.134899
• Log P: 2.1393192
• Molar Refractivity: 87.7826 cm^3
• Polarizability: 25.68809 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.1
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2