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

• ChemBase编号: 387709
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCc1ccccc1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCc1ccccc1)Cn1cccn1
• InChI: InChI=1S/C21H28N6/c1-2-27-20(17-26-13-6-12-22-26)23-24-21(27)19-10-15-25(16-11-19)14-9-18-7-4-3-5-8-18/h3-8,12-13,19H,2,9-11,14-17H2,1H3
• InChIKey: SBIIPZDXYQGHCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9261139
• LogD (pH = 7.4): 0.6174881
• Log P: 2.3231328
• 摩尔折射率: 121.2519 cm^3
• 极化性: 41.158184 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.25
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7