2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 817283
• Molecular Formular: C17H18ClN3O2S
• Molecular Mass: 363.86172
• Monoisotopic Mass: 363.08082551
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(CC=C)CCSc1ccccc1
• Canonical SMILES: C=CCN(C(=O)Cn1nc(Cl)ccc1=O)CCSc1ccccc1
• InChI: InChI=1S/C17H18ClN3O2S/c1-2-10-20(11-12-24-14-6-4-3-5-7-14)17(23)13-21-16(22)9-8-15(18)19-21/h2-9H,1,10-13H2
• InChIKey: CYTSJQQQIYFEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-[2-(phenylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.566093
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3825445
• LogD (pH = 7.4): 2.3825445
• Log P: 2.3825445
• Molar Refractivity: 99.5555 cm^3
• Polarizability: 37.42364 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -3.15
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8