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

• ChemBase编号: 545423
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H24N4O2/c1-4-12-9-18-19-16(12)13-6-5-7-21(10-13)17(22)14-8-15(11(2)3)23-20-14/h8-9,11,13H,4-7,10H2,1-3H3,(H,18,19)
• InChIKey: LPNXKGVQHCVYIF-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)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[(5-isopropylisoxazol-3-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): 2.5255213
• LogD (pH = 7.4): 2.5256562
• Log P: 2.525658
• 摩尔折射率: 90.116 cm^3
• 极化性: 33.112362 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: 1.29
• LOG S: -2.6
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4