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

• ChemBase ID: 582988
• Molecular Formular: C12H18N6OS
• Molecular Mass: 294.37592
• Monoisotopic Mass: 294.12628023
• SMILES: c1(C(=O)NC(c2ncnn2CC)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)NC(c1ncnn1CC)C)C
• InChI: InChI=1S/C12H18N6OS/c1-5-18-10(14-6-15-18)8(3)16-11(19)9-7(2)17-12(13-4)20-9/h6,8H,5H2,1-4H3,(H,13,17)(H,16,19)
• InChIKey: YYGUFTQBBVVVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.336086
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5915102
• LogD (pH = 7.4): 0.59174186
• Log P: 0.59174484
• Molar Refractivity: 90.5438 cm^3
• Polarizability: 28.594973 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.13
• LOG S: -2.55
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5