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

• ChemBase编号: 433044
• 分子式: C14H19N5O4S2
• 平均质量: 385.46176
• 单一同位素质量: 385.08784611
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H19N5O4S2/c1-2-19-8-16-18-11(19)4-6-17-25(22,23)14-12(13(20)21)9-3-5-15-7-10(9)24-14/h8,15,17H,2-7H2,1H3,(H,20,21)
• InChIKey: YOPNCZMRZMZUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-ethyl-4H-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-{[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[2-(4-ethyl-4H-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: 2.9081738
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7972345
• LogD (pH = 7.4): -2.8975077
• Log P: -2.7982876
• 摩尔折射率: 94.4315 cm^3
• 极化性: 35.893642 Å^3
• 极化表面积: 126.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.62
• LOG S: -1.48
• 极化表面积: 126.21 Å^2
• 可自由旋转的化学键: 6