4-ethyl-1-methyl-3-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 511309
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2n3c(nc2C)scc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H22N6O2S/c1-4-22-14(19-20(3)17(22)25)12-6-5-7-21(10-12)15(24)13-11(2)18-16-23(13)8-9-26-16/h8-9,12H,4-7,10H2,1-3H3
• InChIKey: AXBFEMIOEAXSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.83852214
• LogD (pH = 7.4): 0.8392704
• Log P: 0.83927995
• Molar Refractivity: 110.145 cm^3
• Polarizability: 36.718246 Å^3
• Polar Surface Area: 73.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.48
• LOG S: -2.34
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 3