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

• ChemBase编号: 816884
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: c1(nc(c2cc(c(cc2)OC)F)cnn1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nncc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C17H20FN5O3/c1-3-26-17(24)23-8-6-22(7-9-23)16-20-14(11-19-21-16)12-4-5-15(25-2)13(18)10-12/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: UNSWSRIVIHDHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[5-(3-fluoro-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): 1.9249208
• LogD (pH = 7.4): 1.9250135
• Log P: 1.9250147
• 摩尔折射率: 95.0975 cm^3
• 极化性: 36.04535 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: 1.97
• LOG S: -4.25
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 2