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

• ChemBase编号: 730499
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c2cc(no2)C(=O)N2CC(c3ncc[nH]3)CCC2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H20N6O2/c1-11-13(9-20-22(11)2)15-8-14(21-25-15)17(24)23-7-3-4-12(10-23)16-18-5-6-19-16/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,18,19)
• InChIKey: LLNPPXLXSQJDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-(1H-imidazol-2-yl)piperidine
• 别名: 1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl]carbonyl}-3-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10962065
• LogD (pH = 7.4): 0.6037589
• Log P: 0.64648616
• 摩尔折射率: 104.1043 cm^3
• 极化性: 35.360035 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -1.93
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 3