2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[2-(propylsulfanyl)phenyl]acetamide

• ChemBase ID: 770531
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C20H26N4O2S/c1-2-12-27-18-9-5-4-8-17(18)22-19(25)15-24-20(26)13-16(14-21-24)23-10-6-3-7-11-23/h4-5,8-9,13-14H,2-3,6-7,10-12,15H2,1H3,(H,22,25)
• InChIKey: UMDZUJLVYAFCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[2-(propylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: 2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]-N-[2-(propylsulfanyl)phenyl]acetamide
• Synonyms: 2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]-N-[2-(propylthio)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.618462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7687469
• LogD (pH = 7.4): 2.768721
• Log P: 2.7687473
• Molar Refractivity: 113.1364 cm^3
• Polarizability: 41.729706 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -4.17
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7