4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 517627
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: n1c(noc1C)C1CCN(C(=O)c2c[nH]nc2)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C12H15N5O2/c1-8-15-11(16-19-8)9-2-4-17(5-3-9)12(18)10-6-13-14-7-10/h6-7,9H,2-5H2,1H3,(H,13,14)
• InChIKey: CDVKOMSRCGVYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(1H-pyrazole-4-carbonyl)piperidine
• 别名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(1H-pyrazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.973248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28763795
• LogD (pH = 7.4): 0.28652218
• Log P: 0.28767142
• 摩尔折射率: 70.0946 cm^3
• 极化性: 25.029907 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.55
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2