1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 617973
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)c1[nH]ncc1CC
• InChI: InChI=1S/C16H22N4O2/c1-3-11-8-18-19-14(11)12-6-5-7-20(9-12)16(21)15-13(4-2)22-10-17-15/h8,10,12H,3-7,9H2,1-2H3,(H,18,19)
• InChIKey: HADYKGIMXIJNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.256257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7378945
• LogD (pH = 7.4): 1.7380294
• Log P: 1.738031
• 摩尔折射率: 84.9118 cm^3
• 极化性: 31.275652 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.23
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4