2-(cyclopropylamino)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 596035
• 分子式: C12H14F3N3O
• 平均质量: 273.2542696
• 单一同位素质量: 273.10889674
• SMILES: C(C(F)(F)F)(NC(=O)CNC1CC1)c1ncccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)CNC1CC1
• InChI: InChI=1S/C12H14F3N3O/c13-12(14,15)11(9-3-1-2-6-16-9)18-10(19)7-17-8-4-5-8/h1-3,6,8,11,17H,4-5,7H2,(H,18,19)
• InChIKey: YMWZWTLEGWJSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylamino)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(cyclopropylamino)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• 别名: N~2~-cyclopropyl-N~1~-(2,2,2-trifluoro-1-pyridin-2-ylethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 8.218056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9041903
• LogD (pH = 7.4): -0.2582189
• Log P: 0.43559965
• 摩尔折射率: 61.837 cm^3
• 极化性: 23.681643 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 0.22
• LOG S: -1.39
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6