2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide

• ChemBase ID: 500715
• Molecular Formular: C15H21N7O3S
• Molecular Mass: 379.43734
• Monoisotopic Mass: 379.14265857
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C(=O)Nc2sc(nn2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C15H21N7O3S/c1-4-22-11(19-20(3)15(22)25)10-6-5-7-21(8-10)13(24)12(23)16-14-18-17-9(2)26-14/h10H,4-8H2,1-3H3,(H,16,18,23)
• InChIKey: CIXCBKTYHYBENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.704414
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.089958966
• LogD (pH = 7.4): 0.08794419
• Log P: 0.08998615
• Molar Refractivity: 96.8685 cm^3
• Polarizability: 35.362682 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.21
• LOG S: -1.39
• Polar Surface Area: 115.01 Å^2
• Rotatable Bonds: 4