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

• ChemBase ID: 404073
• Molecular Formular: C21H20N6O3
• Molecular Mass: 404.4219
• Monoisotopic Mass: 404.15968853
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CN(Cc1n[nH]c(=O)[nH]1)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C21H20N6O3/c1-26(12-19-22-21(28)24-23-19)10-15-11-27(16-5-3-2-4-6-16)25-20(15)14-7-8-17-18(9-14)30-13-29-17/h2-9,11H,10,12-13H2,1H3,(H2,22,23,24,28)
• InChIKey: UEXMPRINQFKNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[3-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}(methyl)amino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{[{[3-(1,3-benzodioxol-5-yl)-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: 8.424908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9705006
• LogD (pH = 7.4): 2.7272441
• Log P: 2.798241
• Molar Refractivity: 110.1 cm^3
• Polarizability: 43.88717 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.39
• LOG S: -3.46
• Polar Surface Area: 101.06 Å^2
• Rotatable Bonds: 6