2-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 399453
• Molecular Formular: C16H14N6O2
• Molecular Mass: 322.32136
• Monoisotopic Mass: 322.11782372
• SMILES: c1(c2cn(nc2)CC(=O)Nc2n(ncc2)C)nc2c(o1)cccc2
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc(c1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C16H14N6O2/c1-21-14(6-7-17-21)20-15(23)10-22-9-11(8-18-22)16-19-12-4-2-3-5-13(12)24-16/h2-9H,10H2,1H3,(H,20,23)
• InChIKey: DUJUPCZPOGKBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide
• Synonyms: 2-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.077239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2018356
• LogD (pH = 7.4): 1.2019299
• Log P: 1.201932
• Molar Refractivity: 119.2467 cm^3
• Polarizability: 33.97073 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: 1.31
• LOG S: -2.67
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 4