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

• ChemBase ID: 854229
• Molecular Formular: C15H16FN5O
• Molecular Mass: 301.3188432
• Monoisotopic Mass: 301.13388838
• SMILES: c1(n(c(=O)[nH]n1)CCc1c(F)cccc1)c1c(n(nc1)C)C
• Canonical SMILES: Fc1ccccc1CCn1c(=O)[nH]nc1c1cnn(c1C)C
• InChI: InChI=1S/C15H16FN5O/c1-10-12(9-17-20(10)2)14-18-19-15(22)21(14)8-7-11-5-3-4-6-13(11)16/h3-6,9H,7-8H2,1-2H3,(H,19,22)
• InChIKey: LSKIBIXMLKQTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.787075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3011472
• LogD (pH = 7.4): 2.2996051
• Log P: 2.3012497
• Molar Refractivity: 92.3699 cm^3
• Polarizability: 29.670832 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: 2.2
• LOG S: -3.28
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 4