N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 481577
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1nnn(c1)c1ccccc1)C)C)C
• InChI: InChI=1S/C17H19N5OS/c1-11(16-12(2)24-13(3)18-16)21(4)17(23)15-10-22(20-19-15)14-8-6-5-7-9-14/h5-11H,1-4H3
• InChIKey: WLXLVIRKETZPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.49
• LOG S: -2.96
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 94.5662 cm^3
• Polarizability: 35.791695 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1611757
• LogD (pH = 7.4): 3.1644173
• Log P: 3.1644588