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

• ChemBase ID: 443667
• Molecular Formular: C21H21FN6O2
• Molecular Mass: 408.4288432
• Monoisotopic Mass: 408.17100216
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1[nH]c(=O)[nH]n1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1n[nH]c(=O)[nH]1)C)c1ccccc1
• InChI: InChI=1S/C21H21FN6O2/c1-27(13-19-23-21(29)25-24-19)11-14-12-28(15-6-4-3-5-7-15)26-20(14)17-9-8-16(30-2)10-18(17)22/h3-10,12H,11,13H2,1-2H3,(H2,23,24,25,29)
• InChIKey: PGSXWXBHBIRLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.190297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3365898
• LogD (pH = 7.4): 3.0618758
• Log P: 3.0563369
• Molar Refractivity: 111.0127 cm^3
• Polarizability: 43.59924 Å^3
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.04
• LOG S: -4.01
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 6