1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(3-methylthiophen-2-yl)-1H-imidazole

• ChemBase ID: 524238
• Molecular Formular: C19H18N4S
• Molecular Mass: 334.43802
• Monoisotopic Mass: 334.1252176
• SMILES: c1(n(C(Cn2cncc2)c2ccccc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1C(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H18N4S/c1-15-7-12-24-18(15)19-21-9-11-23(19)17(13-22-10-8-20-14-22)16-5-3-2-4-6-16/h2-12,14,17H,13H2,1H3
• InChIKey: JEOHLYIHSYTEOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(3-methylthiophen-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-[2-(imidazol-1-yl)-1-phenylethyl]-2-(3-methylthiophen-2-yl)imidazole
• Synonyms: 1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(3-methyl-2-thienyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3101315
• LogD (pH = 7.4): 4.014117
• Log P: 4.0849586
• Molar Refractivity: 107.1655 cm^3
• Polarizability: 37.35832 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: 3.03
• LOG S: -4.23
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5