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

• ChemBase编号: 581860
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CC(c3nc(no3)c3ccccc3)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-2-7-16-12-17(23-22-16)20(26)25-11-6-10-15(13-25)19-21-18(24-27-19)14-8-4-3-5-9-14/h3-5,8-9,12,15H,2,6-7,10-11,13H2,1H3,(H,22,23)
• InChIKey: COSIMKDPGGVCQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4223704
• LogD (pH = 7.4): 3.4207106
• Log P: 3.4225152
• 摩尔折射率: 114.4242 cm^3
• 极化性: 38.887363 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.96
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5