2-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-[2-(thiophen-2-yl)ethyl]-1H-imidazole

• ChemBase ID: 710274
• Molecular Formular: C15H18N4S
• Molecular Mass: 286.39522
• Monoisotopic Mass: 286.1252176
• SMILES: c1(c2n(ccn2)CCc2sccc2)n(ccn1)C(C)C
• Canonical SMILES: CC(n1ccnc1c1nccn1CCc1cccs1)C
• InChI: InChI=1S/C15H18N4S/c1-12(2)19-10-7-17-15(19)14-16-6-9-18(14)8-5-13-4-3-11-20-13/h3-4,6-7,9-12H,5,8H2,1-2H3
• InChIKey: RPMNXXLZVOUOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-[2-(thiophen-2-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(1-isopropylimidazol-2-yl)-1-[2-(thiophen-2-yl)ethyl]imidazole
• Synonyms: 1-isopropyl-1'-[2-(2-thienyl)ethyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1666548
• LogD (pH = 7.4): 3.2836156
• Log P: 3.2853718
• Molar Refractivity: 102.3633 cm^3
• Polarizability: 30.762308 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: 3.44
• LOG S: -4.23
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5