ethyl 4-[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 842560
• 分子式: C16H18ClN5O2
• 平均质量: 347.79942
• 单一同位素质量: 347.11490252
• SMILES: c1(nc(c2cc(Cl)ccc2)cnn1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nncc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C16H18ClN5O2/c1-2-24-16(23)22-8-6-21(7-9-22)15-19-14(11-18-20-15)12-4-3-5-13(17)10-12/h3-5,10-11H,2,6-9H2,1H3
• InChIKey: ZWYOKVXNDZFNLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5439456
• LogD (pH = 7.4): 2.5440278
• Log P: 2.5440288
• 摩尔折射率: 93.2227 cm^3
• 极化性: 35.69828 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.89
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2