N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 607804
• Molecular Formular: C12H12N4O4
• Molecular Mass: 276.24808
• Monoisotopic Mass: 276.08585488
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H12N4O4/c1-6(10-14-12(18)16-15-10)13-11(17)7-2-3-8-9(4-7)20-5-19-8/h2-4,6H,5H2,1H3,(H,13,17)(H2,14,15,16,18)
• InChIKey: DBDJMZNYBJYADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.38245
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.38050428
• LogD (pH = 7.4): 0.34139934
• Log P: 0.3810305
• Molar Refractivity: 66.9004 cm^3
• Polarizability: 25.494879 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.0
• LOG S: -1.67
• Polar Surface Area: 109.1 Å^2
• Rotatable Bonds: 3