2-{1-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl}-1,3-thiazole

• ChemBase ID: 529064
• Molecular Formular: C19H19N5S
• Molecular Mass: 349.45266
• Monoisotopic Mass: 349.13611663
• SMILES: c1(n(cnc1c1ccccc1)C(c1nccs1)CC)c1n(ccn1)C
• Canonical SMILES: CCC(n1cnc(c1c1nccn1C)c1ccccc1)c1nccs1
• InChI: InChI=1S/C19H19N5S/c1-3-15(19-21-10-12-25-19)24-13-22-16(14-7-5-4-6-8-14)17(24)18-20-9-11-23(18)2/h4-13,15H,3H2,1-2H3
• InChIKey: XRJARFMRCJKXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl}-1,3-thiazole
• IUPAC Traditional name: 2-{1-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]propyl}-1,3-thiazole
• Synonyms: 1-methyl-5'-phenyl-3'-[1-(1,3-thiazol-2-yl)propyl]-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4023163
• LogD (pH = 7.4): 3.7033815
• Log P: 3.709224
• Molar Refractivity: 109.6702 cm^3
• Polarizability: 39.76069 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -4.01
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5