N-[2-(4-fluorophenyl)ethyl]-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 399797
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCNCC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5O2/c19-15-3-1-14(2-4-15)5-6-21-17(25)13-24-18(26)11-16(12-22-24)23-9-7-20-8-10-23/h1-4,11-12,20H,5-10,13H2,(H,21,25)
• InChIKey: BEYZZIOVNKNXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]acetamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-2-(6-oxo-4-piperazin-1-ylpyridazin-1(6H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9082177
• LogD (pH = 7.4): -1.4176201
• Log P: 0.11695107
• Molar Refractivity: 97.6947 cm^3
• Polarizability: 36.24317 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.38
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6