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

• ChemBase编号: 341950
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: c1(S(=O)(=O)N(Cc2cn(nc2)C)CC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)Cc1cnn(c1)C
• InChI: InChI=1S/C15H20N4O4S2/c1-3-19(9-10-6-17-18(2)8-10)25(22,23)15-13(14(20)21)11-4-5-16-7-12(11)24-15/h6,8,16H,3-5,7,9H2,1-2H3,(H,20,21)
• InChIKey: NCFBCFAALMZSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{ethyl[(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-{ethyl[(1-methylpyrazol-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({ethyl[(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: 2.873779
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6005322
• LogD (pH = 7.4): -1.6891705
• Log P: -1.6015114
• 摩尔折射率: 106.1375 cm^3
• 极化性: 36.705265 Å^3
• 极化表面积: 104.53 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: 2
• Log P: 0.1
• LOG S: -2.09
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5