N-[(4-fluorophenyl)methyl]-6-oxo-N-(1-phenylethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 834762
• Molecular Formular: C20H18FN3O2
• Molecular Mass: 351.3742232
• Monoisotopic Mass: 351.13830505
• SMILES: N(C(=O)c1n[nH]c(=O)cc1)(C(c1ccccc1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1ccc(=O)[nH]n1)C(c1ccccc1)C
• InChI: InChI=1S/C20H18FN3O2/c1-14(16-5-3-2-4-6-16)24(13-15-7-9-17(21)10-8-15)20(26)18-11-12-19(25)23-22-18/h2-12,14H,13H2,1H3,(H,23,25)
• InChIKey: INYQFOZVTIERJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-6-oxo-N-(1-phenylethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-6-oxo-N-(1-phenylethyl)-1H-pyridazine-3-carboxamide
• Synonyms: N-(4-fluorobenzyl)-6-oxo-N-(1-phenylethyl)-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6962185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3113048
• LogD (pH = 7.4): 3.3093894
• Log P: 3.3113291
• Molar Refractivity: 97.7083 cm^3
• Polarizability: 36.487247 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.77
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5