methyl 1-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetyl)piperidine-2-carboxylate

• ChemBase ID: 322955
• Molecular Formular: C19H20N6O3S
• Molecular Mass: 412.4655
• Monoisotopic Mass: 412.13175953
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1C(C(=O)OC)CCCC1)c1cnccc1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C19H20N6O3S/c1-28-19(27)14-6-2-3-10-24(14)17(26)12-29-16-8-7-15-21-22-18(25(15)23-16)13-5-4-9-20-11-13/h4-5,7-9,11,14H,2-3,6,10,12H2,1H3
• InChIKey: JGASIRRONJYGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetyl)piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetyl)piperidine-2-carboxylate
• Synonyms: methyl 1-({[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetyl)-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.650784
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.20676
• LogD (pH = 7.4): 1.2154402
• Log P: 1.2155522
• Molar Refractivity: 130.5957 cm^3
• Polarizability: 41.817333 Å^3
• Polar Surface Area: 102.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.68
• LOG S: -4.27
• Polar Surface Area: 102.58 Å^2
• Rotatable Bonds: 5