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

• ChemBase编号: 830710
• 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)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H19N5O4S2/c1-8-17-9(2)19(18-8)6-5-16-25(22,23)14-12(13(20)21)10-3-4-15-7-11(10)24-14/h15-16H,3-7H2,1-2H3,(H,20,21)
• InChIKey: PCZYGIHIKGGTPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[2-(3,5-dimethyl-1H-1,2,4-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: 3.138545
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.5245028
• 里宾斯基五规则: true
• LogD (pH = 7.4): -2.6214592
• Log P: -2.5264087
• 摩尔折射率: 104.2078 cm^3
• 极化性: 35.813404 Å^3
• 极化表面积: 126.21 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.9
• LOG S: -1.24
• 极化表面积: 126.21 Å^2
• 可自由旋转的化学键: 5