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

• ChemBase编号: 475165
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCC)CC)Cn1ncnc1
• Canonical SMILES: CCCCN1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C16H27N7/c1-3-5-8-21-9-6-14(7-10-21)16-20-19-15(23(16)4-2)11-22-13-17-12-18-22/h12-14H,3-11H2,1-2H3
• InChIKey: SGBRSVLUOPAEFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3607259
• LogD (pH = 7.4): -0.9001078
• Log P: 0.9473777
• 摩尔折射率: 104.932 cm^3
• 极化性: 34.447052 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.73
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7