2-{4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl}thieno[3,2-b]pyridin-4-ium-4-olate

• ChemBase编号: 5246
• 分子式: C20H17ClN4O4S2
• 平均质量: 476.95638
• 单一同位素质量: 476.03797472
• SMILES: [nH]1c2ccc(Cl)cc2cc1S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)ccc[n+]3[O-])CC1
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)S(=O)(=O)N1CCN(CC1)C(=O)c1sc2c(c1)[n+]([O-])ccc2
• InChI: InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2
• InChIKey: DHDQMXPAANQKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl}thieno[3,2-b]pyridin-4-ium-4-olate
• IUPAC传统名: 2-[4-(5-chloro-1H-indol-2-ylsulfonyl)piperazine-1-carbonyl]thieno[3,2-b]pyridin-4-ium-4-olate
• 别名: 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE

登记号

• PubChem SID: 99444076; 160968675
• PubChem CID: 9547923

理论计算性质

JChem

• Acid pKa: 9.630733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8245089
• LogD (pH = 7.4): 1.8223048
• Log P: 1.8245378
• 摩尔折射率: 118.6485 cm^3
• 极化性: 47.558743 Å^3
• 极化表面积: 98.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.64
• LOG S: -4.73
• 溶解度: 8.97e-03 g/l

详细说明

DrugBank - DB07605

Drug information: experimental