2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 708495
• 分子式: C16H13F4N3O
• 平均质量: 339.2875328
• 单一同位素质量: 339.09947493
• SMILES: c1(C(F)(F)F)c(c(c2nc(C(=O)N3CCCC3)cnc2)ccc1)F
• Canonical SMILES: O=C(c1cncc(n1)c1cccc(c1F)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C16H13F4N3O/c17-14-10(4-3-5-11(14)16(18,19)20)12-8-21-9-13(22-12)15(24)23-6-1-2-7-23/h3-5,8-9H,1-2,6-7H2
• InChIKey: PUUKQTRSHZEFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-(pyrrolidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6811671
• LogD (pH = 7.4): 2.6811674
• Log P: 2.6811674
• 摩尔折射率: 78.7393 cm^3
• 极化性: 29.791496 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.17
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3