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

• ChemBase ID: 707585
• Molecular Formular: C16H14N6O2
• Molecular Mass: 322.32136
• Monoisotopic Mass: 322.11782372
• SMILES: n1c(cnn1C)NC(=O)Cn1nc(c2oc3c(c2)cccc3)cc1
• Canonical SMILES: O=C(Cn1ccc(n1)c1cc2c(o1)cccc2)Nc1cnn(n1)C
• InChI: InChI=1S/C16H14N6O2/c1-21-17-9-15(20-21)18-16(23)10-22-7-6-12(19-22)14-8-11-4-2-3-5-13(11)24-14/h2-9H,10H2,1H3,(H,18,20,23)
• InChIKey: PUYKELYECHAIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7722011
• LogD (pH = 7.4): 1.7720546
• Log P: 1.7722088
• Molar Refractivity: 110.9516 cm^3
• Polarizability: 34.632328 Å^3
• Polar Surface Area: 90.77 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: 2.31
• LOG S: -3.56
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 4