1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one

• ChemBase ID: 548272
• Molecular Formular: C22H24N8OS
• Molecular Mass: 448.54396
• Monoisotopic Mass: 448.17937843
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1C(CCn2cncc2)CCCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C22H24N8OS/c31-21(29-11-2-1-5-18(29)8-12-28-13-10-24-16-28)15-32-20-7-6-19-25-26-22(30(19)27-20)17-4-3-9-23-14-17/h3-4,6-7,9-10,13-14,16,18H,1-2,5,8,11-12,15H2
• InChIKey: YCNSQNADCJSOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• Synonyms: 6-[(2-{2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)thio]-3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.754837
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8647529
• LogD (pH = 7.4): 1.3376052
• Log P: 1.4063722
• Molar Refractivity: 146.4728 cm^3
• Polarizability: 47.424526 Å^3
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.49
• LOG S: -5.04
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 7