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

• ChemBase编号: 340383
• 分子式: C13H17N5O4S2
• 平均质量: 371.43518
• 单一同位素质量: 371.07219605
• SMILES: c1(S(=O)(=O)NC(c2nc([nH]n2)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(c1n[nH]c(n1)C)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H17N5O4S2/c1-6(11-15-7(2)16-17-11)18-24(21,22)13-10(12(19)20)8-3-4-14-5-9(8)23-13/h6,14,18H,3-5H2,1-2H3,(H,19,20)(H,15,16,17)
• InChIKey: XQSVVSIRXBAAJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9513502
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.1455848
• LogD (pH = 7.4): -2.25414
• Log P: -2.146751
• 摩尔折射率: 88.8956 cm^3
• 极化性: 34.067646 Å^3
• 极化表面积: 137.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: -0.84
• LOG S: -1.19
• 极化表面积: 137.07 Å^2
• 可自由旋转的化学键: 4