N-methyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase ID: 693447
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: C(=O)(C(=O)c1cnccc1)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)C(=O)c1cccnc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H16N4O2/c1-21(18(24)17(23)15-4-2-9-19-12-15)13-14-5-7-16(8-6-14)22-11-3-10-20-22/h2-12H,13H2,1H3
• InChIKey: VQNDWAGRBBQIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-methyl-2-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)acetamide
• Synonyms: N-methyl-2-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7200654
• LogD (pH = 7.4): 1.7234726
• Log P: 1.7235162
• Molar Refractivity: 90.6887 cm^3
• Polarizability: 34.71837 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -2.56
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5