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

• ChemBase编号: 626603
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(n2nccc2)CC)CC1)CC
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC)n1cccn1
• InChI: InChI=1S/C16H24N6O2/c1-3-13(22-9-5-8-17-22)15(23)20-10-6-12(7-11-20)14-18-19-16(24)21(14)4-2/h5,8-9,12-13H,3-4,6-7,10-11H2,1-2H3,(H,19,24)
• InChIKey: XAGUUYKPOCEYNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92775947
• LogD (pH = 7.4): 0.92755413
• Log P: 0.9278673
• 摩尔折射率: 100.2286 cm^3
• 极化性: 33.954277 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.39
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 5