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

• ChemBase编号: 522781
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(ncnn1CC)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: CCn1ncnc1CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C15H24N6/c1-2-21-15(16-13-18-21)12-19-9-4-3-6-14(19)7-11-20-10-5-8-17-20/h5,8,10,13-14H,2-4,6-7,9,11-12H2,1H3
• InChIKey: OVTWGXTWQFRCRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56540567
• LogD (pH = 7.4): 1.0068202
• Log P: 1.2856313
• 摩尔折射率: 106.4238 cm^3
• 极化性: 31.70813 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.47
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6