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

• ChemBase编号: 448031
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nncc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C17H21N5O3/c1-3-25-17(23)22-10-8-21(9-11-22)16-19-15(12-18-20-16)13-4-6-14(24-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: CMJQKPXCVNQTIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7821923
• LogD (pH = 7.4): 1.7823113
• Log P: 1.7823129
• 摩尔折射率: 94.8811 cm^3
• 极化性: 36.33575 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.88
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 2