ethyl 4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 495373
• 分子式: C18H20F3N5O3
• 平均质量: 411.3783096
• 单一同位素质量: 411.15182419
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N5O3/c1-2-29-17(28)25-9-7-24(8-10-25)16(27)15-12-26(23-22-15)11-13-5-3-4-6-14(13)18(19,20)21/h3-6,12H,2,7-11H2,1H3
• InChIKey: PEHMMNHJAHKBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-({1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 2.3565073
• Log P: 2.3565073
• 摩尔折射率: 109.098 cm^3
• 极化性: 35.841053 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3565073

Provided by Chembridge

• Log P: 2.47
• LOG S: -4.78
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0