N-(4-{1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide

• ChemBase ID: 570465
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: n1c([nH]nc1)SCCn1c(ncc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1CCSc1ncn[nH]1
• InChI: InChI=1S/C15H16N6OS/c1-11(22)19-13-4-2-12(3-5-13)14-16-6-7-21(14)8-9-23-15-17-10-18-20-15/h2-7,10H,8-9H2,1H3,(H,19,22)(H,17,18,20)
• InChIKey: FWVYCRWPMYXPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]imidazol-2-yl}phenyl)acetamide
• Synonyms: N-(4-{1-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1H-imidazol-2-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.429737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2033637
• LogD (pH = 7.4): 1.5030743
• Log P: 1.6199379
• Molar Refractivity: 103.26 cm^3
• Polarizability: 34.483555 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.61
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6