N-{2-[1-(2H-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase ID: 746493
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1(c(nc(n1)CC(C)C)CCNC(=O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCNC(=O)C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H22N4O3/c1-11(2)8-16-19-17(6-7-18-12(3)22)21(20-16)13-4-5-14-15(9-13)24-10-23-14/h4-5,9,11H,6-8,10H2,1-3H3,(H,18,22)
• InChIKey: GUZLNGSMKUHMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(2H-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[2-(2H-1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl}acetamide
• Synonyms: N-{2-[1-(1,3-benzodioxol-5-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.251193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2675812
• LogD (pH = 7.4): 2.2676075
• Log P: 2.267608
• Molar Refractivity: 89.7052 cm^3
• Polarizability: 34.85854 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -3.04
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6