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

• ChemBase编号: 560985
• 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)NCCn1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H18N4O4S2/c1-9-3-6-18(17-9)7-5-16-24(21,22)14-12(13(19)20)10-2-4-15-8-11(10)23-14/h3,6,15-16H,2,4-5,7-8H2,1H3,(H,19,20)
• InChIKey: ACSPGVCAMWTNTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5611463
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9733956
• LogD (pH = 7.4): -2.0729263
• Log P: -1.9752674
• 摩尔折射率: 100.5601 cm^3
• 极化性: 34.88627 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: 0.08
• LOG S: -1.97
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5