ethyl 4-[2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 586341
• 分子式: C15H27N7O3
• 平均质量: 353.41998
• 单一同位素质量: 353.21753776
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C15H27N7O3/c1-5-25-15(24)21-8-6-20(7-9-21)14(23)11-22-13(16-17-18-22)10-19(4)12(2)3/h12H,5-11H2,1-4H3
• InChIKey: YVJFTQNZJNJHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.745828
• LogD (pH = 7.4): -0.7441908
• Log P: -0.69083625
• 摩尔折射率: 104.9654 cm^3
• 极化性: 35.18995 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.01
• LOG S: -0.54
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4