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

• ChemBase编号: 494286
• 分子式: C14H21N7O2
• 平均质量: 319.36224
• 单一同位素质量: 319.17567295
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)OC
• InChI: InChI=1S/C14H21N7O2/c1-3-21-12(8-20-10-15-9-16-20)17-18-13(21)11-4-6-19(7-5-11)14(22)23-2/h9-11H,3-8H2,1-2H3
• InChIKey: BZCAIZUGRSMWLD-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.53070164
• LogD (pH = 7.4): -0.53034043
• Log P: -0.53033584
• 摩尔折射率: 96.9532 cm^3
• 极化性: 31.316648 Å^3
• 极化表面积: 90.96 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: -0.66
• LOG S: -2.27
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5