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

• ChemBase ID: 409600
• Molecular Formular: C13H19N5OS
• Molecular Mass: 293.38786
• Monoisotopic Mass: 293.13103125
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)CSc1ccc2n(n1)c(C)nn2)C
• InChI: InChI=1S/C13H19N5OS/c1-4-5-8-17(3)13(19)9-20-12-7-6-11-15-14-10(2)18(11)16-12/h6-7H,4-5,8-9H2,1-3H3
• InChIKey: ZAIZTSJKSCNOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.824022
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1690189
• LogD (pH = 7.4): 1.1692158
• Log P: 1.1692183
• Molar Refractivity: 93.2243 cm^3
• Polarizability: 30.463589 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.47
• LOG S: -2.79
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4