N-butyl-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide

• ChemBase ID: 564017
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCCCC)c1cnccc1
• Canonical SMILES: CCCCNC(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C16H18N6OS/c1-2-3-9-18-14(23)11-24-15-7-6-13-19-20-16(22(13)21-15)12-5-4-8-17-10-12/h4-8,10H,2-3,9,11H2,1H3,(H,18,23)
• InChIKey: FVQHFCNKLVLDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC Traditional name: N-butyl-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• Synonyms: N-butyl-2-{[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.934033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6207832
• LogD (pH = 7.4): 1.6294633
• Log P: 1.6295754
• Molar Refractivity: 116.8316 cm^3
• Polarizability: 36.216103 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.45
• LOG S: -5.21
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 5