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

• ChemBase编号: 493116
• 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)NCCn1nccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCn1cccn1
• InChI: InChI=1S/C13H16N4O4S2/c18-12(19)11-9-2-4-14-8-10(9)22-13(11)23(20,21)16-5-7-17-6-1-3-15-17/h1,3,6,14,16H,2,4-5,7-8H2,(H,18,19)
• InChIKey: HCDFGWLJRFPRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1H-pyrazol-1-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(pyrazol-1-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[2-(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: 2.8963025
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1038432
• LogD (pH = 7.4): -2.204285
• Log P: -2.1048322
• 摩尔折射率: 95.9686 cm^3
• 极化性: 33.140385 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: -0.38
• LOG S: -1.47
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5