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

• ChemBase ID: 480869
• Molecular Formular: C22H22N6O3
• Molecular Mass: 418.44848
• Monoisotopic Mass: 418.17533859
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CN(Cc1n[nH]c(=O)[nH]1)Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C22H22N6O3/c1-27(13-20-23-22(29)25-24-20)11-17-12-28(10-15-5-3-2-4-6-15)26-21(17)16-7-8-18-19(9-16)31-14-30-18/h2-9,12H,10-11,13-14H2,1H3,(H2,23,24,25,29)
• InChIKey: MPEPYIVENXLPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.425576
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0069187
• LogD (pH = 7.4): 2.790987
• Log P: 2.8647556
• Molar Refractivity: 125.2543 cm^3
• Polarizability: 44.973583 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.22
• LOG S: -3.43
• Polar Surface Area: 101.06 Å^2
• Rotatable Bonds: 7