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

• ChemBase编号: 383656
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: c1(S(=O)(=O)N(Cc2c(n(nc2)C)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C15H20N4O4S2/c1-9-10(6-17-19(9)3)8-18(2)25(22,23)15-13(14(20)21)11-4-5-16-7-12(11)24-15/h6,16H,4-5,7-8H2,1-3H3,(H,20,21)
• InChIKey: CWCQABDIMQPUNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9353786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7579362
• LogD (pH = 7.4): -1.8463213
• Log P: -1.7592545
• 摩尔折射率: 106.5386 cm^3
• 极化性: 36.63136 Å^3
• 极化表面积: 104.53 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: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.03
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4