1-{3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl}ethan-1-one

• ChemBase ID: 854271
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: n1nc(c2cc(C(=O)C)ccc2)ccc1N1CCCCCC1
• Canonical SMILES: CC(=O)c1cccc(c1)c1ccc(nn1)N1CCCCCC1
• InChI: InChI=1S/C18H21N3O/c1-14(22)15-7-6-8-16(13-15)17-9-10-18(20-19-17)21-11-4-2-3-5-12-21/h6-10,13H,2-5,11-12H2,1H3
• InChIKey: KIHOYZZBBKFJEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl}ethanone
• Synonyms: 1-[3-(6-azepan-1-ylpyridazin-3-yl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.967755
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3585396
• LogD (pH = 7.4): 3.3638942
• Log P: 3.363963
• Molar Refractivity: 90.4165 cm^3
• Polarizability: 34.714664 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -3.8
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3