6-chloro-5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}imidazo[2,1-b][1,3]thiazole

• ChemBase ID: 725835
• Molecular Formular: C12H12ClN5O2S2
• Molecular Mass: 357.83898
• Monoisotopic Mass: 357.01209433
• SMILES: c1(S(=O)(=O)N2Cc3n(cnc3)CCC2)n2c(nc1Cl)scc2
• Canonical SMILES: Clc1nc2n(c1S(=O)(=O)N1CCCn3c(C1)cnc3)ccs2
• InChI: InChI=1S/C12H12ClN5O2S2/c13-10-11(18-4-5-21-12(18)15-10)22(19,20)17-3-1-2-16-8-14-6-9(16)7-17/h4-6,8H,1-3,7H2
• InChIKey: HBRCHHRMRHVVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}imidazo[2,1-b][1,3]thiazole
• IUPAC Traditional name: 6-chloro-5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}imidazo[2,1-b][1,3]thiazole
• Synonyms: 8-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07510225
• LogD (pH = 7.4): 0.3663688
• Log P: 0.39826158
• Molar Refractivity: 95.8211 cm^3
• Polarizability: 32.48792 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.42
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 1