N-butyl-2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase ID: 403124
• Molecular Formular: C17H19ClFN3O2
• Molecular Mass: 351.8030632
• Monoisotopic Mass: 351.11498276
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(Cc1c(F)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Cn1nc(Cl)ccc1=O)Cc1ccccc1F
• InChI: InChI=1S/C17H19ClFN3O2/c1-2-3-10-21(11-13-6-4-5-7-14(13)19)17(24)12-22-16(23)9-8-15(18)20-22/h4-9H,2-3,10-12H2,1H3
• InChIKey: CFMRLVXABQOJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: N-butyl-2-(3-chloro-6-oxopyridazin-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
• Synonyms: N-butyl-2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-(2-fluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.567232
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.672116
• LogD (pH = 7.4): 2.672116
• Log P: 2.672116
• Molar Refractivity: 92.0443 cm^3
• Polarizability: 34.338398 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.41
• LOG S: -2.97
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7