4-(2H-1,3-benzodioxol-5-yl)-3-cyclobutyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 629208
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1(c(n[nH]c1=O)C1CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccc2c(c1)OCO2)C1CCC1
• InChI: InChI=1S/C13H13N3O3/c17-13-15-14-12(8-2-1-3-8)16(13)9-4-5-10-11(6-9)19-7-18-10/h4-6,8H,1-3,7H2,(H,15,17)
• InChIKey: SVPDQCDZJLIGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3-cyclobutyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-5-cyclobutyl-2H-1,2,4-triazol-3-one
• Synonyms: 4-(1,3-benzodioxol-5-yl)-5-cyclobutyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.169345
• LogD (pH = 7.4): 2.167029
• Log P: 2.1693745
• Molar Refractivity: 65.607 cm^3
• Polarizability: 25.498365 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.11
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2