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

• ChemBase编号: 639214
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(n(c(nn1)C1CCN(CC1)C)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C)Cn1cccn1
• InChI: InChI=1S/C14H22N6/c1-3-20-13(11-19-8-4-7-15-19)16-17-14(20)12-5-9-18(2)10-6-12/h4,7-8,12H,3,5-6,9-11H2,1-2H3
• InChIKey: NARWNMXXESJXII-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-methylpiperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5744185
• LogD (pH = 7.4): -0.82453513
• Log P: 0.30999833
• 摩尔折射率: 91.8843 cm^3
• 极化性: 29.800777 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -0.93
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4