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

• ChemBase ID: 630947
• Molecular Formular: C23H21FN6OS2
• Molecular Mass: 480.5808432
• Monoisotopic Mass: 480.12022954
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CCC(Sc2ccc(F)cc2)CC1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)SC1CCN(CC1)C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C23H21FN6OS2/c24-17-3-5-18(6-4-17)33-19-9-12-29(13-10-19)22(31)15-32-21-8-7-20-26-27-23(30(20)28-21)16-2-1-11-25-14-16/h1-8,11,14,19H,9-10,12-13,15H2
• InChIKey: KMRFIKMUPCOSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.788921
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.893806
• LogD (pH = 7.4): 2.9024858
• Log P: 2.902598
• Molar Refractivity: 152.4494 cm^3
• Polarizability: 49.631428 Å^3
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.79
• LOG S: -6.44
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 6