1-propyl-2-[1-(thiophen-2-ylmethyl)-1H-imidazol-2-yl]-1H-imidazole

• ChemBase ID: 636878
• Molecular Formular: C14H16N4S
• Molecular Mass: 272.36864
• Monoisotopic Mass: 272.10956753
• SMILES: c1(c2n(ccn2)CCC)n(Cc2sccc2)ccn1
• Canonical SMILES: CCCn1ccnc1c1nccn1Cc1cccs1
• InChI: InChI=1S/C14H16N4S/c1-2-7-17-8-5-15-13(17)14-16-6-9-18(14)11-12-4-3-10-19-12/h3-6,8-10H,2,7,11H2,1H3
• InChIKey: GTLGQDHJKPTUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-2-[1-(thiophen-2-ylmethyl)-1H-imidazol-2-yl]-1H-imidazole
• IUPAC Traditional name: 1-propyl-2-[1-(thiophen-2-ylmethyl)imidazol-2-yl]imidazole
• Synonyms: 1-propyl-1'-(2-thienylmethyl)-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.985871
• LogD (pH = 7.4): 3.100935
• Log P: 3.1026578
• Molar Refractivity: 97.6031 cm^3
• Polarizability: 29.001503 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.21
• LOG S: -3.93
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5