3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

• ChemBase编号: 579571
• 分子式: C23H22F3N5
• 平均质量: 425.4494896
• 单一同位素质量: 425.18273039
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: FC(c1ccc(cc1)c1cnnc(n1)N1CCN(CC1)C/C=C/c1ccccc1)(F)F
• InChI: InChI=1S/C23H22F3N5/c24-23(25,26)20-10-8-19(9-11-20)21-17-27-29-22(28-21)31-15-13-30(14-16-31)12-4-7-18-5-2-1-3-6-18/h1-11,17H,12-16H2/b7-4+
• InChIKey: GPVTYXMYLWLBDA-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• IUPAC传统名: 3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• 别名: 3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3140297
• LogD (pH = 7.4): 4.7622876
• Log P: 4.949228
• 摩尔折射率: 118.6794 cm^3
• 极化性: 43.768932 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.8
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5