2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 348962
• Molecular Formular: C18H19N5O2S2
• Molecular Mass: 401.50576
• Monoisotopic Mass: 401.09801687
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C18H19N5O2S2/c1-12-19-20-15-6-7-16(21-23(12)15)27-11-17(24)22-8-2-4-13(10-22)18(25)14-5-3-9-26-14/h3,5-7,9,13H,2,4,8,10-11H2,1H3
• InChIKey: WGSPGHBUPKOGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
• Synonyms: (1-{[(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]acetyl}-3-piperidinyl)(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2521
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7412584
• LogD (pH = 7.4): 1.7414553
• Log P: 1.7414578
• Molar Refractivity: 118.2856 cm^3
• Polarizability: 39.937546 Å^3
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.14
• LOG S: -3.8
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 5