2-[2-(4-phenyl-1H-imidazol-5-yl)-1H-pyrrol-1-yl]-1,3-thiazole

• ChemBase ID: 543219
• Molecular Formular: C16H12N4S
• Molecular Mass: 292.35828
• Monoisotopic Mass: 292.0782674
• SMILES: c1(c2n(c3nccs3)ccc2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc[nH]c1c1cccn1c1nccs1
• InChI: InChI=1S/C16H12N4S/c1-2-5-12(6-3-1)14-15(19-11-18-14)13-7-4-9-20(13)16-17-8-10-21-16/h1-11H,(H,18,19)
• InChIKey: DVWMXNFNZHGOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-phenyl-1H-imidazol-5-yl)-1H-pyrrol-1-yl]-1,3-thiazole
• IUPAC Traditional name: 2-[2-(5-phenyl-3H-imidazol-4-yl)pyrrol-1-yl]-1,3-thiazole
• Synonyms: 2-[2-(4-phenyl-1H-imidazol-5-yl)-1H-pyrrol-1-yl]-1,3-thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.422045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4738448
• LogD (pH = 7.4): 3.676138
• Log P: 3.6796405
• Molar Refractivity: 93.1023 cm^3
• Polarizability: 34.167892 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.04
• LOG S: -5.64
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3