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

• ChemBase ID: 504800
• Molecular Formular: C13H12N8O3
• Molecular Mass: 328.28618
• Monoisotopic Mass: 328.10323628
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCO2)cc1)Cn1nnnc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1cnnn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H12N8O3/c14-11(22)4-12-16-13(5-20-6-15-18-19-20)21(17-12)8-1-2-9-10(3-8)24-7-23-9/h1-3,6H,4-5,7H2,(H2,14,22)
• InChIKey: AJZSSXNFABBPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.883751
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.22972174
• LogD (pH = 7.4): -0.2297057
• Log P: -0.2297055
• Molar Refractivity: 93.5676 cm^3
• Polarizability: 30.457188 Å^3
• Polar Surface Area: 135.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.28
• LOG S: -2.67
• Polar Surface Area: 135.86 Å^2
• Rotatable Bonds: 5