1-{[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 429346
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(n(ncn1)Cc1cc2c(OCO2)cc1)CN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1Cc1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N4O3/c20-15-2-1-5-18(15)8-14-16-9-17-19(14)7-11-3-4-12-13(6-11)22-10-21-12/h3-4,6,9H,1-2,5,7-8,10H2
• InChIKey: BGXCCZCPGAYJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl}pyrrolidin-2-one
• Synonyms: 1-{[1-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.53071225
• LogD (pH = 7.4): 0.53075284
• Log P: 0.5307533
• Molar Refractivity: 89.5512 cm^3
• Polarizability: 29.81825 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.61
• LOG S: -1.91
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4