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

• ChemBase ID: 662910
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCCCn1nncc1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCCCn1nncc1
• InChI: InChI=1S/C16H17N5OS/c22-16(17-7-4-9-21-10-8-18-20-21)14-12-23-15(19-14)11-13-5-2-1-3-6-13/h1-3,5-6,8,10,12H,4,7,9,11H2,(H,17,22)
• InChIKey: WPWVZFNUCYYZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.553979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9582658
• LogD (pH = 7.4): 1.9582745
• Log P: 1.9582746
• Molar Refractivity: 100.2469 cm^3
• Polarizability: 33.383415 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -2.76
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7