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

• ChemBase ID: 368543
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(Cc1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CN(Cc1n[nH]c(=O)[nH]1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N6O/c1-15-7-9-19(10-8-15)28-13-18(12-27(3)14-20-23-22(29)25-24-20)21(26-28)17-6-4-5-16(2)11-17/h4-11,13H,12,14H2,1-3H3,(H2,23,24,25,29)
• InChIKey: RYFWEGYSRURWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.42491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.373995
• LogD (pH = 7.4): 4.130843
• Log P: 4.20185
• Molar Refractivity: 114.4155 cm^3
• Polarizability: 44.984085 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: 3.8
• LOG S: -4.93
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 6