2-(3-methylthiophen-2-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-imidazole

• ChemBase ID: 823602
• Molecular Formular: C14H19N3O2S2
• Molecular Mass: 325.44956
• Monoisotopic Mass: 325.09186886
• SMILES: S(=O)(=O)(N1CCCC1)CCn1c(c2c(ccs2)C)ncc1
• Canonical SMILES: Cc1ccsc1c1nccn1CCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H19N3O2S2/c1-12-4-10-20-13(12)14-15-5-8-16(14)9-11-21(18,19)17-6-2-3-7-17/h4-5,8,10H,2-3,6-7,9,11H2,1H3
• InChIKey: WWVIFSYLMBNFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylthiophen-2-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(3-methylthiophen-2-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]imidazole
• Synonyms: 2-(3-methyl-2-thienyl)-1-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.421857
• LogD (pH = 7.4): 1.687258
• Log P: 1.6923559
• Molar Refractivity: 94.4983 cm^3
• Polarizability: 33.487953 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.21
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4