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

• ChemBase编号: 787755
• 分子式: C18H27N9
• 平均质量: 369.46728
• 单一同位素质量: 369.23894191
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncnn2CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ncnn1CC)Cn1cccn1
• InChI: InChI=1S/C18H27N9/c1-3-26-17(13-25-9-5-8-20-25)22-23-18(26)15-6-10-24(11-7-15)12-16-19-14-21-27(16)4-2/h5,8-9,14-15H,3-4,6-7,10-13H2,1-2H3
• InChIKey: DIIGEOUBCYPOBX-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]-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9811139
• LogD (pH = 7.4): 0.13331075
• Log P: 0.20578627
• 摩尔折射率: 128.65 cm^3
• 极化性: 38.94231 Å^3
• 极化表面积: 82.48 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: 6
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.48
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 7