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

• ChemBase编号: 779564
• 分子式: C14H18N4O4S2
• 平均质量: 370.44712
• 单一同位素质量: 370.07694708
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCn1nccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCCn1cccn1
• InChI: InChI=1S/C14H18N4O4S2/c19-13(20)12-10-3-6-15-9-11(10)23-14(12)24(21,22)17-5-2-8-18-7-1-4-16-18/h1,4,7,15,17H,2-3,5-6,8-9H2,(H,19,20)
• InChIKey: LKGNHNRRIZJQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(1H-pyrazol-1-yl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[3-(pyrazol-1-yl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[3-(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: 2.8977406
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0438874
• LogD (pH = 7.4): -2.1441426
• Log P: -2.0448859
• 摩尔折射率: 100.834 cm^3
• 极化性: 34.96133 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.16
• LOG S: -1.76
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 6