5-fluoro-2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 683284
• Molecular Formular: C17H14FN5OS
• Molecular Mass: 355.3893632
• Monoisotopic Mass: 355.09030931
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H14FN5OS/c18-10-3-4-11-12(8-10)20-15(19-11)14-2-1-5-23(14)16(24)13-9-22-6-7-25-17(22)21-13/h3-4,6-9,14H,1-2,5H2,(H,19,20)
• InChIKey: STOAJIFRKKSAFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2122538
• LogD (pH = 7.4): 2.319837
• Log P: 2.321447
• Molar Refractivity: 102.365 cm^3
• Polarizability: 35.063976 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -4.96
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2