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编号: 725835
• 分子式: C12H12ClN5O2S2
• 平均质量: 357.83898
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 6-chloro-5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}imidazo[2,1-b][1,3]thiazole
• 别名: 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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07510225
• LogD (pH = 7.4): 0.3663688
• Log P: 0.39826158
• 摩尔折射率: 95.8211 cm^3
• 极化性: 32.48792 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.42
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 1