2-(ethylamino)-4-methyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 510751
• Molecular Formular: C11H16N6O2S
• Molecular Mass: 296.34874
• Monoisotopic Mass: 296.10554478
• SMILES: c1(C(=O)NC(c2[nH]c(=O)[nH]n2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC(c1n[nH]c(=O)[nH]1)C)C
• InChI: InChI=1S/C11H16N6O2S/c1-4-12-11-14-5(2)7(20-11)9(18)13-6(3)8-15-10(19)17-16-8/h6H,4H2,1-3H3,(H,12,14)(H,13,18)(H2,15,16,17,19)
• InChIKey: YFESZNDKWXABSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382438
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.19352116
• LogD (pH = 7.4): 0.15460083
• Log P: 0.19423547
• Molar Refractivity: 75.1332 cm^3
• Polarizability: 27.427284 Å^3
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.06
• LOG S: -1.77
• Polar Surface Area: 115.56 Å^2
• Rotatable Bonds: 5