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

• ChemBase ID: 416503
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C20H23N5OS/c1-14-22-23-18-11-12-20(24-25(14)18)27-13-19(26)21-17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-4,7-8,11-12,16-17H,5-6,9-10,13H2,1H3,(H,21,26)/t16-,17+/m0/s1
• InChIKey: FMBFCCDRXAJDFF-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-[(1R,2S)-2-phenylcyclohexyl]acetamide
• IUPAC Traditional name: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-[(1R,2S)-2-phenylcyclohexyl]acetamide
• Synonyms: 2-[(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]-N-[(1R*,2S*)-2-phenylcyclohexyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.919491
• LogD (pH = 7.4): 2.919688
• Log P: 2.9196906
• Molar Refractivity: 120.0348 cm^3
• Polarizability: 41.14771 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -5.67
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5