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

• ChemBase ID: 530182
• Molecular Formular: C22H19FN6OS
• Molecular Mass: 434.4892632
• Monoisotopic Mass: 434.13250848
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CC(c2c(F)cccc2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C22H19FN6OS/c23-18-6-2-1-5-17(18)16-9-11-28(13-16)21(30)14-31-20-8-7-19-25-26-22(29(19)27-20)15-4-3-10-24-12-15/h1-8,10,12,16H,9,11,13-14H2
• InChIKey: UYAQHUIZUPCMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.783297
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5678365
• LogD (pH = 7.4): 2.5765166
• Log P: 2.5766287
• Molar Refractivity: 140.1787 cm^3
• Polarizability: 44.74491 Å^3
• Polar Surface Area: 76.28 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: 2.35
• LOG S: -5.71
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 5