N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 866039
• Molecular Formular: C17H17N7O2S
• Molecular Mass: 383.42758
• Monoisotopic Mass: 383.11644382
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(c1nc2n(c1)ncs2)C)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccccc1)C)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C17H17N7O2S/c1-11(14-8-22-16(20-14)27-10-18-22)19-15(25)9-23-17(26)24(12(2)21-23)13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3,(H,19,25)
• InChIKey: SSXYFRBPTMEEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.473132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.623938
• LogD (pH = 7.4): 1.6243213
• Log P: 1.6243296
• Molar Refractivity: 119.6755 cm^3
• Polarizability: 37.220573 Å^3
• Polar Surface Area: 95.2 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: -1.0
• LOG S: -2.45
• Polar Surface Area: 99.11 Å^2
• Rotatable Bonds: 5