2-[1-(2H-1,3-benzodioxol-5-yl)-5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 734414
• Molecular Formular: C14H14N8O3
• Molecular Mass: 342.31276
• Monoisotopic Mass: 342.11888635
• SMILES: n1(c(nc(n1)CC(=O)N)CCn1nnnc1)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCn1cnnn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H14N8O3/c15-12(23)6-13-17-14(3-4-21-7-16-19-20-21)22(18-13)9-1-2-10-11(5-9)25-8-24-10/h1-2,5,7H,3-4,6,8H2,(H2,15,23)
• InChIKey: LSSXLLWCEBWTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.98981
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.038991213
• LogD (pH = 7.4): -0.038925983
• Log P: -0.038925145
• Molar Refractivity: 98.267 cm^3
• Polarizability: 32.20638 Å^3
• Polar Surface Area: 135.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.12
• LOG S: -2.9
• Polar Surface Area: 135.86 Å^2
• Rotatable Bonds: 6