3-(1,3-dimethyl-1H-pyrazol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 425796
• Molecular Formular: C15H16FN5O
• Molecular Mass: 301.3188432
• Monoisotopic Mass: 301.13388838
• SMILES: c1(c2n(nc(c2)C)C)n(c(=O)[nH]n1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCn1c(=O)[nH]nc1c1cc(nn1C)C
• InChI: InChI=1S/C15H16FN5O/c1-10-9-13(20(2)19-10)14-17-18-15(22)21(14)8-7-11-3-5-12(16)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,18,22)
• InChIKey: HWSZNTXTSTVTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dimethyl-1H-pyrazol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.749203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1527681
• LogD (pH = 7.4): 2.1512632
• Log P: 2.1530597
• Molar Refractivity: 91.6892 cm^3
• Polarizability: 29.670338 Å^3
• Polar Surface Area: 62.52 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: 2.71
• LOG S: -3.71
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 4