N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}acetamide

• ChemBase ID: 855816
• Molecular Formular: C15H24N6OS
• Molecular Mass: 336.45566
• Monoisotopic Mass: 336.17323042
• SMILES: c1(ncnn1CC)C(NCC(=O)Nc1nc(cs1)C(C)(C)C)C
• Canonical SMILES: CCn1ncnc1C(NCC(=O)Nc1scc(n1)C(C)(C)C)C
• InChI: InChI=1S/C15H24N6OS/c1-6-21-13(17-9-18-21)10(2)16-7-12(22)20-14-19-11(8-23-14)15(3,4)5/h8-10,16H,6-7H2,1-5H3,(H,19,20,22)
• InChIKey: QVKSBHZNBCTENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]amino}acetamide
• Synonyms: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6145115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7403873
• LogD (pH = 7.4): 2.4351099
• Log P: 2.4579084
• Molar Refractivity: 103.2905 cm^3
• Polarizability: 34.649055 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -3.34
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7