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

• ChemBase ID: 740893
• Molecular Formular: C11H8FN5
• Molecular Mass: 229.2131232
• Monoisotopic Mass: 229.0763735
• SMILES: c1(n(c2cc(F)ccc2)cnn1)c1[nH]ncc1
• Canonical SMILES: Fc1cccc(c1)n1cnnc1c1ccn[nH]1
• InChI: InChI=1S/C11H8FN5/c12-8-2-1-3-9(6-8)17-7-14-16-11(17)10-4-5-13-15-10/h1-7H,(H,13,15)
• InChIKey: NTAJIGYRJVUDND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.77241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1674733
• LogD (pH = 7.4): 1.1658211
• Log P: 1.1676159
• Molar Refractivity: 83.1055 cm^3
• Polarizability: 23.276806 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: 1.72
• LOG S: -2.34
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2