5-{2-[2-(trifluoromethyl)phenyl]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 674725
• 分子式: C16H14F3N3O3
• 平均质量: 353.2958696
• 单一同位素质量: 353.09872598
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H14F3N3O3/c17-16(18,19)10-4-2-1-3-9(10)5-14(23)22-7-12-11(20-8-21-12)6-13(22)15(24)25/h1-4,8,13H,5-7H2,(H,20,21)(H,24,25)
• InChIKey: OHOJQQUALVMYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7082074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.115808606
• LogD (pH = 7.4): -1.3429345
• Log P: -0.035655327
• 摩尔折射率: 81.1275 cm^3
• 极化性: 30.071444 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.67
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4