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

• ChemBase编号: 851904
• 分子式: C14H18N4O4S2
• 平均质量: 370.44712
• 单一同位素质量: 370.07694708
• SMILES: c1(S(=O)(=O)N(CCn2nccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C14H18N4O4S2/c1-17(7-8-18-6-2-4-16-18)24(21,22)14-12(13(19)20)10-3-5-15-9-11(10)23-14/h2,4,6,15H,3,5,7-9H2,1H3,(H,19,20)
• InChIKey: FQPFUWYWGVLARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[2-(1H-pyrazol-1-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{methyl[2-(pyrazol-1-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({methyl[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: 2.895869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.880148
• LogD (pH = 7.4): -1.9685334
• Log P: -1.8812451
• 摩尔折射率: 100.8653 cm^3
• 极化性: 34.96125 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: 0.23
• LOG S: -2.1
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5