1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2,2,2-trifluoro-1-phenylethoxy)ethan-1-one

• ChemBase编号: 546872
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c12c([nH]cn1)CCN(C(=O)COC(C(F)(F)F)c1ccccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)COC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)15(11-4-2-1-3-5-11)24-9-14(23)22-7-6-12-13(8-22)21-10-20-12/h1-5,10,15H,6-9H2,(H,20,21)
• InChIKey: USJAJIMYNUKASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2,2,2-trifluoro-1-phenylethoxy)ethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2,2,2-trifluoro-1-phenylethoxy)ethanone
• 别名: 5-[(2,2,2-trifluoro-1-phenylethoxy)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86964965
• LogD (pH = 7.4): 1.3842714
• Log P: 1.4009418
• 摩尔折射率: 80.7883 cm^3
• 极化性: 30.1383 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.99
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5