5-[4-(trifluoromethyl)phenyl]pyrazin-2-amine

• ChemBase编号: 581736
• 分子式: C11H8F3N3
• 平均质量: 239.1965296
• 单一同位素质量: 239.06703193
• SMILES: C(c1ccc(c2ncc(nc2)N)cc1)(F)(F)F
• Canonical SMILES: Nc1cnc(cn1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3/c12-11(13,14)8-3-1-7(2-4-8)9-5-17-10(15)6-16-9/h1-6H,(H2,15,17)
• InChIKey: PZCWBZARKLQZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
• IUPAC传统名: 5-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
• 别名: 5-[4-(trifluoromethyl)phenyl]-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.21423
• LogD (pH = 7.4): 2.2143552
• Log P: 2.2143567
• 摩尔折射率: 57.496 cm^3
• 极化性: 21.637403 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.23
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2