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

• ChemBase编号: 711070
• 分子式: C14H23N7
• 平均质量: 289.37932
• 单一同位素质量: 289.20149377
• SMILES: c1(n(c(nn1)C1CCN(CC1)CC)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)CC
• InChI: InChI=1S/C14H23N7/c1-3-19-7-5-12(6-8-19)14-18-17-13(21(14)4-2)9-20-11-15-10-16-20/h10-12H,3-9H2,1-2H3
• InChIKey: YRDIKZWADBKJKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-ethyl-4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-ethyl-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): -3.0814855
• LogD (pH = 7.4): -1.3919909
• Log P: -0.019713352
• 摩尔折射率: 95.807 cm^3
• 极化性: 30.772156 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.61
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5