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

• ChemBase编号: 538363
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nocc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1nocc1)Cn1cccn1
• InChI: InChI=1S/C17H21N7O2/c1-2-24-15(12-23-8-3-7-18-23)19-20-16(24)13-4-9-22(10-5-13)17(25)14-6-11-26-21-14/h3,6-8,11,13H,2,4-5,9-10,12H2,1H3
• InChIKey: AGXZVPVNWHCGRJ-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-(1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(isoxazol-3-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14118145
• LogD (pH = 7.4): 0.1414593
• Log P: 0.14146283
• 摩尔折射率: 107.896 cm^3
• 极化性: 35.024147 Å^3
• 极化表面积: 94.87 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: -1.16
• LOG S: -2.11
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5