1-{4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl}ethan-1-one

• ChemBase ID: 536915
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: n1nc(c2ccc(C(=O)C)cc2)ccc1N1CCCCCC1
• Canonical SMILES: CC(=O)c1ccc(cc1)c1ccc(nn1)N1CCCCCC1
• InChI: InChI=1S/C18H21N3O/c1-14(22)15-6-8-16(9-7-15)17-10-11-18(20-19-17)21-12-4-2-3-5-13-21/h6-11H,2-5,12-13H2,1H3
• InChIKey: PJHDBEHRZMMNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl}ethanone
• Synonyms: 1-[4-(6-azepan-1-ylpyridazin-3-yl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.964145
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3588479
• LogD (pH = 7.4): 3.363898
• Log P: 3.363963
• Molar Refractivity: 90.4165 cm^3
• Polarizability: 34.715557 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: 2.95
• LOG S: -3.87
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3