2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 617004
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: n1(CC(=O)N(CC=C)CCSc2ccccc2)[nH]c(=O)ccc1=O
• Canonical SMILES: C=CCN(C(=O)Cn1[nH]c(=O)ccc1=O)CCSc1ccccc1
• InChI: InChI=1S/C17H19N3O3S/c1-2-10-19(11-12-24-14-6-4-3-5-7-14)17(23)13-20-16(22)9-8-15(21)18-20/h2-9H,1,10-13H2,(H,18,21)
• InChIKey: YJJUMDRNNZAVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.464996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0296066
• LogD (pH = 7.4): 1.0292796
• Log P: 1.0296108
• Molar Refractivity: 95.4621 cm^3
• Polarizability: 36.059177 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.49
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 8