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

• ChemBase ID: 326503
• Molecular Formular: C14H14FN5O
• Molecular Mass: 287.2922632
• Monoisotopic Mass: 287.11823831
• SMILES: n1(c(c2nn(cc2)C)n[nH]c1=O)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)[C@H](n1c(=O)[nH]nc1c1ccn(n1)C)C
• InChI: InChI=1S/C14H14FN5O/c1-9(10-3-5-11(15)6-4-10)20-13(16-17-14(20)21)12-7-8-19(2)18-12/h3-9H,1-2H3,(H,17,21)/t9-/m1/s1
• InChIKey: QRRDAUJSAKCRJL-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.042078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6154346
• LogD (pH = 7.4): 2.614538
• Log P: 2.6154525
• Molar Refractivity: 86.512 cm^3
• Polarizability: 27.917326 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -3.37
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 3