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

• ChemBase ID: 652712
• Molecular Formular: C23H21N7OS
• Molecular Mass: 443.52414
• Monoisotopic Mass: 443.15282933
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCCCn1ccc2c1cccc2)c1cnccc1
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(nn2)c1cccnc1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H21N7OS/c31-21(25-12-4-13-29-14-10-17-5-1-2-7-19(17)29)16-32-22-9-8-20-26-27-23(30(20)28-22)18-6-3-11-24-15-18/h1-3,5-11,14-15H,4,12-13,16H2,(H,25,31)
• InChIKey: RZVGHLYGFYLAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153289
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4810028
• LogD (pH = 7.4): 2.489683
• Log P: 2.489795
• Molar Refractivity: 147.8956 cm^3
• Polarizability: 49.170547 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.87
• LOG S: -7.5
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 8