5-hydrazinyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylic acid

• ChemBase编号: 95768
• 分子式: C9H6F3N3O2S
• 平均质量: 277.2230496
• 单一同位素质量: 277.01328211
• SMILES: s1cc(c2c1c(cc(n2)NN)C(F)(F)F)C(=O)O
• Canonical SMILES: NNc1cc(c2c(n1)c(cs2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H6F3N3O2S/c10-9(11,12)4-1-5(15-13)14-6-3(8(16)17)2-18-7(4)6/h1-2H,13H2,(H,14,15)(H,16,17)
• InChIKey: CDEMRHCOWOEGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydrazinyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylic acid
• IUPAC传统名: 5-hydrazinyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylic acid
• 别名: 5-hydrazino-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylic acid

登记号

• MDL号: MFCD01312376
• PubChem SID: 162082417
• PubChem CID: 2780359

理论计算性质

• Acid pKa: 3.5017154
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.58863133
• LogD (pH = 7.4): -0.78823435
• Log P: 1.1123012
• 摩尔折射率: 60.1193 cm^3
• 极化性: 21.880812 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true