1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 417758
• Molecular Formular: C17H16N6OS
• Molecular Mass: 352.41354
• Monoisotopic Mass: 352.11063016
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(c2n3c(nn2)cccc3)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C17H16N6OS/c24-16(13-11-22-8-9-25-17(22)18-13)21-6-3-4-12(10-21)15-20-19-14-5-1-2-7-23(14)15/h1-2,5,7-9,11-12H,3-4,6,10H2
• InChIKey: FAAPNULBVVMDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-piperidinyl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.85140693
• LogD (pH = 7.4): 0.8516171
• Log P: 0.8516198
• Molar Refractivity: 108.1897 cm^3
• Polarizability: 35.0218 Å^3
• Polar Surface Area: 67.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.62
• Polar Surface Area: 67.8 Å^2
• Rotatable Bonds: 2