2-{[1-(pyridin-3-yl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 864125
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: c1(S(=O)(=O)NC(c2cnccc2)CC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCC(c1cccnc1)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H19N3O4S2/c1-2-12(10-4-3-6-17-8-10)19-25(22,23)16-14(15(20)21)11-5-7-18-9-13(11)24-16/h3-4,6,8,12,18-19H,2,5,7,9H2,1H3,(H,20,21)
• InChIKey: DHBFHGKYCLSDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(pyridin-3-yl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[1-(pyridin-3-yl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(1-pyridin-3-ylpropyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.834496
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9506337
• LogD (pH = 7.4): -0.98493576
• Log P: -0.90816104
• 摩尔折射率: 94.3747 cm^3
• 极化性: 37.184612 Å^3
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.53
• LOG S: -1.13
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 5