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

• ChemBase编号: 715678
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1cn(nc1)C(C)C
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C15H20N4O4S2/c1-9(2)19-8-10(5-17-19)6-18-25(22,23)15-13(14(20)21)11-3-4-16-7-12(11)24-15/h5,8-9,16,18H,3-4,6-7H2,1-2H3,(H,20,21)
• InChIKey: YORBBSJPTYDBCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8702223
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4076443
• LogD (pH = 7.4): -1.508523
• Log P: -1.4084933
• 摩尔折射率: 105.6596 cm^3
• 极化性: 36.705025 Å^3
• 极化表面积: 113.32 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: 6
• 质子供体: 3
• Log P: -0.03
• LOG S: -1.98
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5