6-chloro-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}imidazo[2,1-b][1,3]thiazole

• ChemBase编号: 397922
• 分子式: C11H10ClN5O2S2
• 平均质量: 343.8124
• 单一同位素质量: 342.99644427
• SMILES: c1(S(=O)(=O)N2Cc3c([nH]cn3)CC2)n2c(nc1Cl)scc2
• Canonical SMILES: Clc1nc2n(c1S(=O)(=O)N1CCc3c(C1)nc[nH]3)ccs2
• InChI: InChI=1S/C11H10ClN5O2S2/c12-9-10(17-3-4-20-11(17)15-9)21(18,19)16-2-1-7-8(5-16)14-6-13-7/h3-4,6H,1-2,5H2,(H,13,14)
• InChIKey: SDSCFVGRRLSCMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}imidazo[2,1-b][1,3]thiazole
• IUPAC传统名: 6-chloro-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}imidazo[2,1-b][1,3]thiazole
• 别名: 5-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.4319725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34209877
• LogD (pH = 7.4): 0.16284195
• Log P: 0.17880966
• 摩尔折射率: 90.9258 cm^3
• 极化性: 30.670757 Å^3
• 极化表面积: 83.36 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: 1
• Log P: 1.81
• LOG S: -3.25
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 1