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

• ChemBase编号: 722570
• 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)C(C)C)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)18-22-19(27-24-18)15-9-6-10-25(12-15)20(26)16-11-21-23-17(16)14-7-4-3-5-8-14/h3-5,7-8,11,13,15H,6,9-10,12H2,1-2H3,(H,21,23)
• InChIKey: YJWBZPGYRPADNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.808628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.663281
• LogD (pH = 7.4): 3.6631415
• Log P: 3.6633098
• 摩尔折射率: 103.9062 cm^3
• 极化性: 39.549 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4