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

• ChemBase ID: 642224
• Molecular Formular: C24H25N7OS
• Molecular Mass: 459.5666
• Monoisotopic Mass: 459.18412946
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NC1CN(Cc2ccccc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C24H25N7OS/c32-22(26-20-9-5-13-30(16-20)15-18-6-2-1-3-7-18)17-33-23-11-10-21-27-28-24(31(21)29-23)19-8-4-12-25-14-19/h1-4,6-8,10-12,14,20H,5,9,13,15-17H2,(H,26,32)
• InChIKey: AYFLVMPRCARBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.965768
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2390463
• LogD (pH = 7.4): 1.9760154
• Log P: 2.5143585
• Molar Refractivity: 152.8009 cm^3
• Polarizability: 50.284286 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 2.79
• LOG S: -5.68