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

• ChemBase编号: 497235
• 分子式: C14H19N5O4S2
• 平均质量: 385.46176
• 单一同位素质量: 385.08784611
• SMILES: c1(S(=O)(=O)NC(c2ncnn2CC)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCn1ncnc1C(NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C14H19N5O4S2/c1-3-19-12(16-7-17-19)8(2)18-25(22,23)14-11(13(20)21)9-4-5-15-6-10(9)24-14/h7-8,15,18H,3-6H2,1-2H3,(H,20,21)
• InChIKey: VAPOAELQCMPSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[1-(1-ethyl-1H-1,2,4-triazol-5-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: 2.8565822
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8687738
• LogD (pH = 7.4): -1.9704076
• Log P: -1.8695453
• 摩尔折射率: 104.2358 cm^3
• 极化性: 35.88426 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: -0.44
• LOG S: -1.63
• 极化表面积: 126.21 Å^2
• 可自由旋转的化学键: 5