N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 480821
• Molecular Formular: C12H11N5OS
• Molecular Mass: 273.31364
• Monoisotopic Mass: 273.068431
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCc1ncsc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCc1cscn1
• InChI: InChI=1S/C12H11N5OS/c18-12(13-4-3-9-6-19-7-14-9)8-1-2-10-11(5-8)16-17-15-10/h1-2,5-7H,3-4H2,(H,13,18)(H,15,16,17)
• InChIKey: IRSSZROIWCMQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.217132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.076247
• LogD (pH = 7.4): 1.0173723
• Log P: 1.0773491
• Molar Refractivity: 72.0314 cm^3
• Polarizability: 27.67535 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -1.75
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4