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

• ChemBase ID: 452308
• Molecular Formular: C16H14N6OS3
• Molecular Mass: 402.51696
• Monoisotopic Mass: 402.0391221
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(C)nn2)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H14N6OS3/c1-10-19-20-13-4-5-15(21-22(10)13)25-9-14(23)17-7-11-8-26-16(18-11)12-3-2-6-24-12/h2-6,8H,7,9H2,1H3,(H,17,23)
• InChIKey: KCZYHUSMSBOXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.082317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8880734
• LogD (pH = 7.4): 1.8882957
• Log P: 1.8882993
• Molar Refractivity: 125.7443 cm^3
• Polarizability: 39.464397 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -5.27
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 6