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

• ChemBase编号: 488818
• 分子式: C13H16N4O4S2
• 平均质量: 356.42054
• 单一同位素质量: 356.06129701
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H16N4O4S2/c1-17-7-8(4-15-17)5-16-23(20,21)13-11(12(18)19)9-2-3-14-6-10(9)22-13/h4,7,14,16H,2-3,5-6H2,1H3,(H,18,19)
• InChIKey: IYWLRAYKABQXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(1-methylpyrazol-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(1-methyl-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: 2.8744123
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1810372
• LogD (pH = 7.4): -2.2819061
• Log P: -2.1819074
• 摩尔折射率: 96.4922 cm^3
• 极化性: 33.062332 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.91
• LOG S: -1.02
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 4