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

• ChemBase ID: 433061
• Molecular Formular: C24H24N6O2S
• Molecular Mass: 460.55136
• Monoisotopic Mass: 460.16814504
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCC1(c2ccccc2)CCOCC1)c1cnccc1
• Canonical SMILES: O=C(NCC1(CCOCC1)c1ccccc1)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C24H24N6O2S/c31-21(26-17-24(10-13-32-14-11-24)19-6-2-1-3-7-19)16-33-22-9-8-20-27-28-23(30(20)29-22)18-5-4-12-25-15-18/h1-9,12,15H,10-11,13-14,16-17H2,(H,26,31)
• InChIKey: MZFMFYLGYXLYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.029901
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.230476
• LogD (pH = 7.4): 2.239156
• Log P: 2.239268
• Molar Refractivity: 150.7446 cm^3
• Polarizability: 49.451866 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.67
• LOG S: -5.79
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7