1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase ID: 730652
• Molecular Formular: C24H19FN4OS
• Molecular Mass: 430.4972632
• Monoisotopic Mass: 430.12636047
• SMILES: c12C(N(C(=O)Cc3nc4n(c3)ccs4)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C24H19FN4OS/c25-19-7-3-1-6-18(19)23-22-17(16-5-2-4-8-20(16)27-22)9-10-29(23)21(30)13-15-14-28-11-12-31-24(28)26-15/h1-8,11-12,14,23,27H,9-10,13H2
• InChIKey: CQDYHNNFFJIMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC Traditional name: 1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• Synonyms: 1-(2-fluorophenyl)-2-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177951
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.153799
• LogD (pH = 7.4): 4.167153
• Log P: 4.167326
• Molar Refractivity: 129.449 cm^3
• Polarizability: 45.68321 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.89
• LOG S: -6.89
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3