3-[({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 461848
• Molecular Formular: C21H21FN6O
• Molecular Mass: 392.4294432
• Monoisotopic Mass: 392.17608754
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(Cc1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CN(Cc1n[nH]c(=O)[nH]1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C21H21FN6O/c1-14-3-9-18(10-4-14)28-12-16(11-27(2)13-19-23-21(29)25-24-19)20(26-28)15-5-7-17(22)8-6-15/h3-10,12H,11,13H2,1-2H3,(H2,23,24,25,29)
• InChIKey: YXVCSHYYAMRAIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{[{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.424913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0031064
• LogD (pH = 7.4): 3.7601087
• Log P: 3.8311307
• Molar Refractivity: 109.5907 cm^3
• Polarizability: 42.83557 Å^3
• Polar Surface Area: 74.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.49
• LOG S: -4.77
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 6