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

• ChemBase编号: 775121
• 分子式: C13H21N7
• 平均质量: 275.35274
• 单一同位素质量: 275.18584371
• SMILES: c1(n(c(nn1)C1CCN(CC1)C)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C
• InChI: InChI=1S/C13H21N7/c1-3-20-12(8-19-10-14-9-15-19)16-17-13(20)11-4-6-18(2)7-5-11/h9-11H,3-8H2,1-2H3
• InChIKey: UXGBPBLOQCYUBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2599938
• LogD (pH = 7.4): -1.5098147
• Log P: -0.37652132
• 摩尔折射率: 91.0584 cm^3
• 极化性: 28.936264 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.17
• LOG S: -1.36
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4