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

• ChemBase编号: 845653
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)c(ocn1)C(C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C17H24N4O2/c1-4-12-8-19-20-14(12)13-6-5-7-21(9-13)17(22)15-16(11(2)3)23-10-18-15/h8,10-11,13H,4-7,9H2,1-3H3,(H,19,20)
• InChIKey: LVPXOSJHCMCDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-(5-isopropyl-1,3-oxazole-4-carbonyl)piperidine
• 别名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]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): 2.1028674
• LogD (pH = 7.4): 2.103002
• Log P: 2.103004
• 摩尔折射率: 89.3834 cm^3
• 极化性: 33.1093 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: 1.33
• LOG S: -2.64
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4