2-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase编号: 118672
• 分子式: C15H11F3N2O3S
• 平均质量: 356.3196496
• 单一同位素质量: 356.04424788
• SMILES: C(c1cc(NC(=O)CSc2c(C(=O)O)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C15H11F3N2O3S/c16-15(17,18)9-3-1-4-10(7-9)20-12(21)8-24-13-11(14(22)23)5-2-6-19-13/h1-7H,8H2,(H,20,21)(H,22,23)
• InChIKey: NPAURVJDXYONPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid
• 别名: 2-[(2-Oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethyl)thio]nicotinic acid

登记号

• MDL号: MFCD03770978
• PubChem SID: 162102601
• PubChem CID: 4648897

理论计算性质

• Acid pKa: 3.6913223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2695761
• LogD (pH = 7.4): -0.20929068
• Log P: 2.9729884
• 摩尔折射率: 84.7129 cm^3
• 极化性: 30.544676 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 3.09876

产品相关信息

• 纯度: 95+%