1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazole

• ChemBase ID: 694644
• Molecular Formular: C18H16N6S
• Molecular Mass: 348.42484
• Monoisotopic Mass: 348.11571554
• SMILES: c12nc(cn1CCS2)Cn1c(ncc1)c1cc(n2nccc2)ccc1
• Canonical SMILES: c1cc(cc(c1)n1cccn1)c1nccn1Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H16N6S/c1-3-14(11-16(4-1)24-7-2-5-20-24)17-19-6-8-22(17)12-15-13-23-9-10-25-18(23)21-15/h1-8,11,13H,9-10,12H2
• InChIKey: RQXGJSWMYWRHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[3-(pyrazol-1-yl)phenyl]imidazole
• Synonyms: 6-({2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3813953
• LogD (pH = 7.4): 2.962651
• Log P: 2.9814484
• Molar Refractivity: 109.7811 cm^3
• Polarizability: 38.597942 Å^3
• Polar Surface Area: 53.46 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: 1.25
• LOG S: -2.81
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 4