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

• ChemBase ID: 747295
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCCCn1ncnc1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCCCn1cncn1
• InChI: InChI=1S/C16H17N5OS/c22-16(18-7-4-8-21-12-17-11-19-21)14-10-23-15(20-14)9-13-5-2-1-3-6-13/h1-3,5-6,10-12H,4,7-9H2,(H,18,22)
• InChIKey: KSGFDABOLHEYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[3-(1H-1,2,4-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): 1.6523846
• LogD (pH = 7.4): 1.6526277
• Log P: 1.6526308
• Molar Refractivity: 101.064 cm^3
• Polarizability: 33.378807 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: 0.9
• LOG S: -2.36
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7