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

• ChemBase编号: 463182
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCOC)CC)Cn1nccc1
• Canonical SMILES: COCCN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C16H26N6O/c1-3-22-15(13-21-8-4-7-17-21)18-19-16(22)14-5-9-20(10-6-14)11-12-23-2/h4,7-8,14H,3,5-6,9-13H2,1-2H3
• InChIKey: KZGKQAQHQGHKAL-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-methoxyethyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5692537
• LogD (pH = 7.4): -0.80949575
• Log P: 0.26302284
• 摩尔折射率: 102.9278 cm^3
• 极化性: 34.184753 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.03
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7