N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2-(pyridin-2-yl)acetamide

• ChemBase ID: 560537
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1(c(NC(=O)Cc2ncccc2)ccn1)C(C(C)C)C
• Canonical SMILES: O=C(Nc1ccnn1C(C(C)C)C)Cc1ccccn1
• InChI: InChI=1S/C15H20N4O/c1-11(2)12(3)19-14(7-9-17-19)18-15(20)10-13-6-4-5-8-16-13/h4-9,11-12H,10H2,1-3H3,(H,18,20)
• InChIKey: IMJVSSMAQGCKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2-(pyridin-2-yl)acetamide
• IUPAC Traditional name: N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-2-(pyridin-2-yl)acetamide
• Synonyms: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-pyridin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.373258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3642018
• LogD (pH = 7.4): 2.3911474
• Log P: 2.391503
• Molar Refractivity: 89.4337 cm^3
• Polarizability: 29.838009 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -1.16
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5