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

• ChemBase编号: 692406
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nocc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1nocc1)Cn1cncc1
• InChI: InChI=1S/C17H21N7O2/c1-2-24-15(11-22-9-6-18-12-22)19-20-16(24)13-3-7-23(8-4-13)17(25)14-5-10-26-21-14/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3
• InChIKey: PWJVJKRDFKAFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-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): -0.70665866
• LogD (pH = 7.4): -0.24190038
• Log P: -0.18119118
• 摩尔折射率: 96.8441 cm^3
• 极化性: 35.03013 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: -1.54
• LOG S: -1.79
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5