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

• ChemBase编号: 565420
• 分子式: C14H18N4O5S2
• 平均质量: 386.44652
• 单一同位素质量: 386.0718617
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H18N4O5S2/c1-23-7-9-4-8(17-18-9)5-16-25(21,22)14-12(13(19)20)10-2-3-15-6-11(10)24-14/h4,15-16H,2-3,5-7H2,1H3,(H,17,18)(H,19,20)
• InChIKey: PFIGRJORUSMYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}sulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}sulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[({[5-(methoxymethyl)-1H-pyrazol-3-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: 2.856022
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.4274206
• LogD (pH = 7.4): -2.528531
• Log P: -2.428197
• 摩尔折射率: 92.1986 cm^3
• 极化性: 35.70676 Å^3
• 极化表面积: 133.41 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: 7
• 质子供体: 4
• Log P: -1.02
• LOG S: -1.15
• 极化表面积: 133.41 Å^2
• 可自由旋转的化学键: 6