2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase ID: 338692
• Molecular Formular: C17H18N6O4
• Molecular Mass: 370.36262
• Monoisotopic Mass: 370.13895309
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1cn(nc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCc1cnn(c1)C
• InChI: InChI=1S/C17H18N6O4/c1-11-20-22(9-16(24)18-6-12-7-19-21(2)8-12)17(25)23(11)13-3-4-14-15(5-13)27-10-26-14/h3-5,7-8H,6,9-10H2,1-2H3,(H,18,24)
• InChIKey: GWYHOLPLIAVWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• Synonyms: 2-[4-(1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318412
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.21565568
• LogD (pH = 7.4): 0.21573451
• Log P: 0.21573557
• Molar Refractivity: 104.823 cm^3
• Polarizability: 35.663094 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.54
• LOG S: -1.9
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 5