2-(4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}piperazin-1-yl)phenol

• ChemBase编号: 386741
• 分子式: C20H18F3N5O
• 平均质量: 401.3850296
• 单一同位素质量: 401.14634488
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Oc1ccccc1N1CCN(CC1)c1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N5O/c21-20(22,23)15-7-5-14(6-8-15)16-13-24-26-19(25-16)28-11-9-27(10-12-28)17-3-1-2-4-18(17)29/h1-8,13,29H,9-12H2
• InChIKey: RQXYWWNWGUCCLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}piperazin-1-yl)phenol
• IUPAC传统名: 2-(4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}piperazin-1-yl)phenol
• 别名: 2-(4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}-1-piperazinyl)phenol

理论计算性质

JChem

• Acid pKa: 10.198194
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2021694
• LogD (pH = 7.4): 4.201704
• Log P: 4.202394
• 摩尔折射率: 106.2276 cm^3
• 极化性: 38.717304 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.5
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3