2-[2-(5-chlorothiophen-2-yl)-1H-imidazol-1-yl]acetamide

• ChemBase ID: 787362
• Molecular Formular: C9H8ClN3OS
• Molecular Mass: 241.69732
• Monoisotopic Mass: 241.00766057
• SMILES: c1(n(CC(=O)N)ccn1)c1sc(cc1)Cl
• Canonical SMILES: NC(=O)Cn1ccnc1c1ccc(s1)Cl
• InChI: InChI=1S/C9H8ClN3OS/c10-7-2-1-6(15-7)9-12-3-4-13(9)5-8(11)14/h1-4H,5H2,(H2,11,14)
• InChIKey: ZJPORBSDESRSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-chlorothiophen-2-yl)-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-(5-chlorothiophen-2-yl)imidazol-1-yl]acetamide
• Synonyms: 2-[2-(5-chloro-2-thienyl)-1H-imidazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0891287
• LogD (pH = 7.4): 1.3173379
• Log P: 1.3214515
• Molar Refractivity: 67.7725 cm^3
• Polarizability: 22.959211 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.64
• LOG S: -1.51
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3