5-{2-[2-(propylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-1H-1,2,3-benzotriazole

• ChemBase ID: 543113
• Molecular Formular: C16H15N7S
• Molecular Mass: 337.4022
• Monoisotopic Mass: 337.11096452
• SMILES: c1(n(c2cc3nn[nH]c3cc2)ccn1)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)c1nccn1c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C16H15N7S/c1-2-7-24-16-18-9-11(10-19-16)15-17-5-6-23(15)12-3-4-13-14(8-12)21-22-20-13/h3-6,8-10H,2,7H2,1H3,(H,20,21,22)
• InChIKey: WDIMRVAWHSRAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(propylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-{2-[2-(propylsulfanyl)pyrimidin-5-yl]imidazol-1-yl}-1H-1,2,3-benzotriazole
• Synonyms: 5-{2-[2-(propylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.443974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0143466
• LogD (pH = 7.4): 3.2402995
• Log P: 3.2482622
• Molar Refractivity: 115.7991 cm^3
• Polarizability: 37.953938 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.94
• LOG S: -5.03
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5