2-benzyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 422397
• Molecular Formular: C15H15N5OS2
• Molecular Mass: 345.4425
• Monoisotopic Mass: 345.07180213
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H15N5OS2/c21-15(16-6-7-22-14-9-17-20-19-14)12-10-23-13(18-12)8-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2,(H,16,21)(H,17,19,20)
• InChIKey: PVXCWGRWGLCAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2288165
• LogD (pH = 7.4): 2.0129063
• Log P: 2.2324617
• Molar Refractivity: 92.3809 cm^3
• Polarizability: 34.613274 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.38
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7