N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 701989
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1nc(cs1)CC)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)Cn1nc(n(c1=O)CC)c1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c1-3-14-12-26-16(20-14)10-19-15(24)11-23-18(25)22(4-2)17(21-23)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,24)
• InChIKey: WTWVCLBAJUOGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)acetamide
• Synonyms: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.926147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2814062
• LogD (pH = 7.4): 2.2815285
• Log P: 2.2815313
• Molar Refractivity: 99.548 cm^3
• Polarizability: 37.76879 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -3.15
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 7