2-[4-(4-ethyl-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: 361596
• Molecular Formular: C14H19N7O3S
• Molecular Mass: 365.41076
• Monoisotopic Mass: 365.1270085
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(=O)Nc2sc(nn2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C14H19N7O3S/c1-3-21-10(17-19-14(21)24)9-4-6-20(7-5-9)12(23)11(22)15-13-18-16-8(2)25-13/h9H,3-7H2,1-2H3,(H,19,24)(H,15,18,22)
• InChIKey: UFYXJQXKQZQVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-ethyl-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-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide
• Synonyms: 2-[4-(4-ethyl-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: 9.641308
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.28962848
• LogD (pH = 7.4): -0.29195085
• Log P: -0.28959736
• Molar Refractivity: 92.1258 cm^3
• Polarizability: 33.54565 Å^3
• Polar Surface Area: 119.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.84
• LOG S: -2.46
• Polar Surface Area: 125.87 Å^2
• Rotatable Bonds: 4