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

• ChemBase编号: 847074
• 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)NCC(n1ncc(c1)C)C
• Canonical SMILES: Cc1cnn(c1)C(CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C15H20N4O4S2/c1-9-5-17-19(8-9)10(2)6-18-25(22,23)15-13(14(20)21)11-3-4-16-7-12(11)24-15/h5,8,10,16,18H,3-4,6-7H2,1-2H3,(H,20,21)
• InChIKey: UZYDYUNRVFWCOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.888473
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1738275
• LogD (pH = 7.4): -1.2743202
• Log P: -1.1747743
• 摩尔折射率: 105.4286 cm^3
• 极化性: 36.71118 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: 0.43
• LOG S: -2.37
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5