2-[5-(2,6-difluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 583113
• Molecular Formular: C12H10F2N8O
• Molecular Mass: 320.2576064
• Monoisotopic Mass: 320.09456342
• SMILES: c1(nn(nn1)CC(=O)Nc1nnn(c1)C)c1c(F)cccc1F
• Canonical SMILES: O=C(Nc1nnn(c1)C)Cn1nnc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C12H10F2N8O/c1-21-5-9(16-19-21)15-10(23)6-22-18-12(17-20-22)11-7(13)3-2-4-8(11)14/h2-5H,6H2,1H3,(H,15,23)
• InChIKey: SKHNFVVPAXNJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,6-difluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[5-(2,6-difluorophenyl)-1,2,3,4-tetrazol-2-yl]-N-(1-methyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[5-(2,6-difluorophenyl)-2H-tetrazol-2-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.823828
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9622214
• LogD (pH = 7.4): 1.9620656
• Log P: 1.9622235
• Molar Refractivity: 111.0048 cm^3
• Polarizability: 27.479935 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.65
• LOG S: -2.83
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 4