({4-ethyl-5-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 351295
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nocc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)C(=O)c1ccon1
• InChI: InChI=1S/C16H24N6O2/c1-4-22-14(11-20(2)3)17-18-15(22)12-5-8-21(9-6-12)16(23)13-7-10-24-19-13/h7,10,12H,4-6,8-9,11H2,1-3H3
• InChIKey: PWAJHTMYGAMIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(isoxazol-3-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1040663
• LogD (pH = 7.4): -0.12028593
• Log P: -0.06947357
• 摩尔折射率: 92.9227 cm^3
• 极化性: 33.870773 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: -1.27
• LOG S: -1.85
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5