8-(2,5-dichlorobenzenesulfonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase ID: 415827
• Molecular Formular: C13H13Cl2N3O2S
• Molecular Mass: 346.23222
• Monoisotopic Mass: 345.01055303
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Cl)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)N1CCCn2c(C1)cnc2)Cl
• InChI: InChI=1S/C13H13Cl2N3O2S/c14-10-2-3-12(15)13(6-10)21(19,20)18-5-1-4-17-9-16-7-11(17)8-18/h2-3,6-7,9H,1,4-5,8H2
• InChIKey: MWQQLQKSLIMIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,5-dichlorobenzenesulfonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 8-(2,5-dichlorobenzenesulfonyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• Synonyms: 8-[(2,5-dichlorophenyl)sulfonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3994682
• LogD (pH = 7.4): 1.8409399
• Log P: 1.8728331
• Molar Refractivity: 82.8569 cm^3
• Polarizability: 32.527916 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -3.67
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 1