4-ethyl-3-(piperidin-4-yl)-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 389953
• 分子式: C13H21N7O
• 平均质量: 291.35214
• 单一同位素质量: 291.18075833
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CCn1ncnc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCn1cncn1)C1CCNCC1
• InChI: InChI=1S/C13H21N7O/c1-2-19-12(11-3-5-14-6-4-11)17-20(13(19)21)8-7-18-10-15-9-16-18/h9-11,14H,2-8H2,1H3
• InChIKey: HTSKFKDEYGLCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-4-yl)-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-4-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-piperidin-4-yl-2-[2-(1H-1,2,4-triazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3314393
• LogD (pH = 7.4): -2.677805
• Log P: -0.109059155
• 摩尔折射率: 90.3057 cm^3
• 极化性: 29.70257 Å^3
• 极化表面积: 78.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.33
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5