N-butyl-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase ID: 397925
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: n1(CC(=O)N(Cc2cscc2)CCCC)[nH]c(=O)ccc1=O
• Canonical SMILES: CCCCN(C(=O)Cn1[nH]c(=O)ccc1=O)Cc1cscc1
• InChI: InChI=1S/C15H19N3O3S/c1-2-3-7-17(9-12-6-8-22-11-12)15(21)10-18-14(20)5-4-13(19)16-18/h4-6,8,11H,2-3,7,9-10H2,1H3,(H,16,19)
• InChIKey: BVSPDSHOVJXYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC Traditional name: N-butyl-2-(3,6-dioxo-2H-pyridazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• Synonyms: N-butyl-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-(3-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.956919
• LogD (pH = 7.4): 0.9566553
• Log P: 0.95692235
• Molar Refractivity: 84.8403 cm^3
• Polarizability: 31.960325 Å^3
• Polar Surface Area: 69.72 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: 2.58
• LOG S: -3.75
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 7