2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 552879
• 分子式: C17H15F3N4O
• 平均质量: 348.3224096
• 单一同位素质量: 348.11979578
• SMILES: c12n(c(cn1)CC(=O)NC(C(F)(F)F)c1ncccc1)cccc2C
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C17H15F3N4O/c1-11-5-4-8-24-12(10-22-16(11)24)9-14(25)23-15(17(18,19)20)13-6-2-3-7-21-13/h2-8,10,15H,9H2,1H3,(H,23,25)
• InChIKey: OKXZFBDBGUUDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.059168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2001042
• LogD (pH = 7.4): 1.9420089
• Log P: 2.0027788
• 摩尔折射率: 86.0105 cm^3
• 极化性: 31.597937 Å^3
• 极化表面积: 59.29 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: 1.73
• LOG S: -1.92
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5