ethyl 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase编号: 659204
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OCC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C15H23N7O2/c1-3-22-13(9-21-11-16-10-17-21)18-19-14(22)12-5-7-20(8-6-12)15(23)24-4-2/h10-12H,3-9H2,1-2H3
• InChIKey: PKJFMOXYBHQKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.83

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17389369
• LogD (pH = 7.4): -0.17353249
• Log P: -0.17352788
• 摩尔折射率: 101.7018 cm^3
• 极化性: 33.143585 Å^3
• 极化表面积: 90.96 Å^2