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

• ChemBase ID: 584037
• Molecular Formular: C14H16N4S
• Molecular Mass: 272.36864
• Monoisotopic Mass: 272.10956753
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCCn1cncc1
• Canonical SMILES: Cc1ccsc1c1nccn1CCCn1cncc1
• InChI: InChI=1S/C14H16N4S/c1-12-3-10-19-13(12)14-16-5-9-18(14)7-2-6-17-8-4-15-11-17/h3-5,8-11H,2,6-7H2,1H3
• InChIKey: WHQDWRZVUSLXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 87.7481 cm^3
• Polarizability: 29.600565 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5535613
• LogD (pH = 7.4): 2.2868214
• Log P: 2.3606782

供应商提供(Chembridge)

• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 1.66
• LOG S: -2.6