2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 327911
• 分子式: C16H13F4N3O
• 平均质量: 339.2875328
• 单一同位素质量: 339.09947493
• SMILES: c1(nc(c2c(C(F)(F)F)cc(cc2)F)cnc1)C(=O)N1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H13F4N3O/c17-10-3-4-11(12(7-10)16(18,19)20)13-8-21-9-14(22-13)15(24)23-5-1-2-6-23/h3-4,7-9H,1-2,5-6H2
• InChIKey: GECNPBAFGKOZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-[4-fluoro-2-(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: 29.788406 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: 2.16
• LOG S: -3.52
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3