N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 413846
• Molecular Formular: C16H16F3N3O2
• Molecular Mass: 339.3123496
• Monoisotopic Mass: 339.11946143
• SMILES: C(c1cc(CN(C(=O)CCc2n[nH]c(=O)cc2)C)ccc1)(F)(F)F
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H16F3N3O2/c1-22(10-11-3-2-4-12(9-11)16(17,18)19)15(24)8-6-13-5-7-14(23)21-20-13/h2-5,7,9H,6,8,10H2,1H3,(H,21,23)
• InChIKey: XMPYXACMEQNCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: N-methyl-3-(6-oxo-1H-pyridazin-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: N-methyl-3-(6-oxo-1,6-dihydro-3-pyridazinyl)-N-[3-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7706922
• LogD (pH = 7.4): 1.7703928
• Log P: 1.7706963
• Molar Refractivity: 83.5326 cm^3
• Polarizability: 30.236774 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.17
• LOG S: -4.55
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5