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

• ChemBase编号: 821008
• 分子式: C13H17N5O4S2
• 平均质量: 371.43518
• 单一同位素质量: 371.07219605
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCn1nnc(c1)C
• Canonical SMILES: Cc1nnn(c1)CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H17N5O4S2/c1-8-7-18(17-16-8)5-4-15-24(21,22)13-11(12(19)20)9-2-3-14-6-10(9)23-13/h7,14-15H,2-6H2,1H3,(H,19,20)
• InChIKey: MBGQHLJXGWJKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[2-(4-methyl-1H-1,2,3-triazol-1-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: 2.8420115
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.353222
• LogD (pH = 7.4): -2.4537892
• Log P: -2.353936
• 摩尔折射率: 98.9171 cm^3
• 极化性: 34.07679 Å^3
• 极化表面积: 126.21 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: 7
• 质子供体: 3
• Log P: -0.47
• LOG S: -1.51
• 极化表面积: 126.21 Å^2
• 可自由旋转的化学键: 5