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

• ChemBase ID: 825776
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5OS/c26-20(17-13-25(24-23-17)16-9-5-2-6-10-16)21-12-11-19-22-18(14-27-19)15-7-3-1-4-8-15/h1,3-4,7-8,13-14,16H,2,5-6,9-12H2,(H,21,26)
• InChIKey: IOTRATHAWFKUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.720053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0061517
• LogD (pH = 7.4): 4.0061693
• Log P: 4.006188
• Molar Refractivity: 116.5473 cm^3
• Polarizability: 41.339893 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: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -6.82
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6