2-amino-4-ethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 469995
• Molecular Formular: C10H14N6OS2
• Molecular Mass: 298.38776
• Monoisotopic Mass: 298.0670511
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: CCc1nc(sc1C(=O)NCCSc1cnn[nH]1)N
• InChI: InChI=1S/C10H14N6OS2/c1-2-6-8(19-10(11)14-6)9(17)12-3-4-18-7-5-13-16-15-7/h5H,2-4H2,1H3,(H2,11,14)(H,12,17)(H,13,15,16)
• InChIKey: QEGKBRQGRMKPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-4-ethyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638967
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.70311624
• LogD (pH = 7.4): 0.48929423
• Log P: 0.7088762
• Molar Refractivity: 76.7665 cm^3
• Polarizability: 28.091082 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.51
• LOG S: -1.81
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6