2-[3-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 757518
• Molecular Formular: C13H16N8O
• Molecular Mass: 300.31914
• Monoisotopic Mass: 300.14470717
• SMILES: c1(c2nn(CC(=O)Nc3nn(nc3)C)cc2)c(nn(c1)C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C13H16N8O/c1-9-10(7-19(2)16-9)11-4-5-21(17-11)8-13(22)15-12-6-14-20(3)18-12/h4-7H,8H2,1-3H3,(H,15,18,22)
• InChIKey: VKCQOBHFOHMXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-(1',3'-dimethyl-1H,1'H-3,4'-bipyrazol-1-yl)-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25195542
• LogD (pH = 7.4): 0.25215587
• Log P: 0.25231445
• Molar Refractivity: 115.7279 cm^3
• Polarizability: 30.612152 Å^3
• Polar Surface Area: 95.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.25
• LOG S: -2.49
• Polar Surface Area: 95.45 Å^2
• Rotatable Bonds: 4