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

• ChemBase编号: 471475
• 分子式: C12H11N5O2S2
• 平均质量: 321.37804
• 单一同位素质量: 321.03541662
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=S(=O)(c1cccc2c1nsn2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C12H11N5O2S2/c18-21(19,11-3-1-2-9-12(11)16-20-15-9)17-5-4-8-10(6-17)14-7-13-8/h1-3,7H,4-6H2,(H,13,14)
• InChIKey: IMRQRDUOSNRPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-2,1,3-benzothiadiazole
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-2,1,3-benzothiadiazole
• 别名: 4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole

理论计算性质

JChem

• Acid pKa: 12.431983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06800425
• LogD (pH = 7.4): 0.5729526
• Log P: 0.5889209
• 摩尔折射率: 78.8344 cm^3
• 极化性: 31.346888 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.15
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 1