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

• ChemBase编号: 819557
• 分子式: C11H10ClN5O2S2
• 平均质量: 343.8124
• 单一同位素质量: 342.99644427
• SMILES: c1(S(=O)(=O)N2Cc3n(cnc3)CC2)n2c(nc1Cl)scc2
• Canonical SMILES: Clc1nc2n(c1S(=O)(=O)N1CCn3c(C1)cnc3)ccs2
• InChI: InChI=1S/C11H10ClN5O2S2/c12-9-10(17-3-4-20-11(17)14-9)21(18,19)16-2-1-15-7-13-5-8(15)6-16/h3-5,7H,1-2,6H2
• InChIKey: ZOZPHMMOYULTJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}imidazo[2,1-b][1,3]thiazole
• IUPAC传统名: 6-chloro-5-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}imidazo[2,1-b][1,3]thiazole
• 别名: 7-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13299514
• LogD (pH = 7.4): 0.3070741
• Log P: 0.33830184
• 摩尔折射率: 90.9557 cm^3
• 极化性: 30.67121 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: 1.55
• LOG S: -3.03
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 1