N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

• ChemBase ID: 819203
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c(cc([nH]1)CN(C(=O)COc1cnccc1)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)COc1cccnc1
• InChI: InChI=1S/C16H22N4O2/c1-16(2,3)14-8-12(18-19-14)10-20(4)15(21)11-22-13-6-5-7-17-9-13/h5-9H,10-11H2,1-4H3,(H,18,19)
• InChIKey: USTGFQQGOPILKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.410404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5296377
• LogD (pH = 7.4): 1.5949444
• Log P: 1.5958598
• Molar Refractivity: 84.5359 cm^3
• Polarizability: 32.37418 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.4
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6