N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase ID: 825274
• Molecular Formular: C15H18FN3O3
• Molecular Mass: 307.3201232
• Monoisotopic Mass: 307.13321967
• SMILES: N1=C(CCC(=O)NC(c2cc(c(cc2)O)F)C)CCC(=O)N1
• Canonical SMILES: O=C(NC(c1ccc(c(c1)F)O)C)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C15H18FN3O3/c1-9(10-2-5-13(20)12(16)8-10)17-14(21)6-3-11-4-7-15(22)19-18-11/h2,5,8-9,20H,3-4,6-7H2,1H3,(H,17,21)(H,19,22)
• InChIKey: PFPXRNYVKAWVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC Traditional name: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• Synonyms: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.395129
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.798916
• LogD (pH = 7.4): 0.75797343
• Log P: 0.7994814
• Molar Refractivity: 78.2083 cm^3
• Polarizability: 29.680277 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.04
• LOG S: -1.28
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 5