5-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-amine

• ChemBase编号: 637049
• 分子式: C12H7F6N3
• 平均质量: 307.1944992
• 单一同位素质量: 307.05441656
• SMILES: C(c1cc(C(F)(F)F)cc(c1)c1ncc(nc1)N)(F)(F)F
• Canonical SMILES: Nc1cnc(cn1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H7F6N3/c13-11(14,15)7-1-6(2-8(3-7)12(16,17)18)9-4-21-10(19)5-20-9/h1-5H,(H2,19,21)
• InChIKey: QDMBDKHUMCMIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-amine
• IUPAC传统名: 5-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-amine
• 别名: 5-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0920823
• LogD (pH = 7.4): 3.0922036
• Log P: 3.0922053
• 摩尔折射率: 63.4697 cm^3
• 极化性: 23.084887 Å^3
• 极化表面积: 51.8 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: 2
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.33
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 1