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

• ChemBase编号: 464591
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: c1(S(=O)(=O)NC(CCn2nccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CCn1cccn1
• InChI: InChI=1S/C15H20N4O4S2/c1-10(4-8-19-7-2-5-17-19)18-25(22,23)15-13(14(20)21)11-3-6-16-9-12(11)24-15/h2,5,7,10,16,18H,3-4,6,8-9H2,1H3,(H,20,21)
• InChIKey: FTSDUTVAABCGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1H-pyrazol-1-yl)butan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[4-(pyrazol-1-yl)butan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[1-methyl-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: 2.897684
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6273116
• LogD (pH = 7.4): -1.7279291
• Log P: -1.628306
• 摩尔折射率: 105.2528 cm^3
• 极化性: 36.784286 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: 0.19
• LOG S: -2.17
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 6