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

• ChemBase ID: 857840
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H16N6OS/c22-13(16-7-9-23-15-18-11-19-20-15)10-21-8-6-17-14(21)12-4-2-1-3-5-12/h1-6,8,11H,7,9-10H2,(H,16,22)(H,18,19,20)
• InChIKey: MIYYOBZRSAZLCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.427618
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90249497
• LogD (pH = 7.4): 1.164442
• Log P: 1.2855946
• Molar Refractivity: 101.2005 cm^3
• Polarizability: 34.57546 Å^3
• Polar Surface Area: 88.49 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: 0.77
• LOG S: -2.25
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7