N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yloxy)acetamide

• ChemBase ID: 387365
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: n1(nccc1)c1cc(CNC(=O)COc2cnccc2)ccc1
• Canonical SMILES: O=C(COc1cccnc1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H16N4O2/c22-17(13-23-16-6-2-7-18-12-16)19-11-14-4-1-5-15(10-14)21-9-3-8-20-21/h1-10,12H,11,13H2,(H,19,22)
• InChIKey: LKLUVJQLOQYAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yloxy)acetamide
• IUPAC Traditional name: N-{[3-(pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yloxy)acetamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)benzyl]-2-(pyridin-3-yloxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2371899
• LogD (pH = 7.4): 1.3020012
• Log P: 1.3029106
• Molar Refractivity: 86.1421 cm^3
• Polarizability: 33.505745 Å^3
• Polar Surface Area: 69.04 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: 1.71
• LOG S: -2.91
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6