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

• ChemBase ID: 767423
• Molecular Formular: C14H15N5OS2
• Molecular Mass: 333.4318
• Monoisotopic Mass: 333.07180213
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C14H15N5OS2/c1-2-19-9-16-18-12(19)5-6-15-13(20)10-8-22-14(17-10)11-4-3-7-21-11/h3-4,7-9H,2,5-6H2,1H3,(H,15,20)
• InChIKey: TVJHLVXQWBDVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.702199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4301763
• LogD (pH = 7.4): 1.4303361
• Log P: 1.4303383
• Molar Refractivity: 98.3163 cm^3
• Polarizability: 32.78563 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.91
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6