5-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 633667
• 分子式: C12H13F4N3O4
• 平均质量: 339.2429328
• 单一同位素质量: 339.08421879
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)COCC(C(F)F)(F)F)C(=O)O
• Canonical SMILES: FC(C(COCC(=O)N1CCc2c(C1C(=O)O)nc[nH]2)(F)F)F
• InChI: InChI=1S/C12H13F4N3O4/c13-11(14)12(15,16)4-23-3-7(20)19-2-1-6-8(18-5-17-6)9(19)10(21)22/h5,9,11H,1-4H2,(H,17,18)(H,21,22)
• InChIKey: GTHSXIQEBIDHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(2,2,3,3-tetrafluoropropoxy)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3025467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5535736
• LogD (pH = 7.4): -2.8043497
• Log P: -1.4713669
• 摩尔折射率: 66.2639 cm^3
• 极化性: 25.096771 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.91
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6