3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)benzamide

• ChemBase ID: 623681
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1cc(Cn2nc(cc2C)C)ccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H22N4O2/c1-13-8-16(4)24(19(25)9-13)22-20(26)18-7-5-6-17(11-18)12-23-15(3)10-14(2)21-23/h5-11H,12H2,1-4H3,(H,22,26)
• InChIKey: FIBLUHZMZPYMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)benzamide
• IUPAC Traditional name: N-(2,4-dimethyl-6-oxopyridin-1-yl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• Synonyms: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.614451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2075179
• LogD (pH = 7.4): 2.2102504
• Log P: 2.2102857
• Molar Refractivity: 114.94 cm^3
• Polarizability: 37.733173 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.75
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 4