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

• ChemBase编号: 506037
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2C(c3nc(no3)C)CCCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCCC1c1onc(n1)C)C)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)9-13-10-15(21(4)19-13)17(23)22-8-6-5-7-14(22)16-18-12(3)20-24-16/h10-11,14H,5-9H2,1-4H3
• InChIKey: NHISNSFYDVZITO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.212873
• LogD (pH = 7.4): 2.212955
• Log P: 2.2129562
• 摩尔折射率: 103.1461 cm^3
• 极化性: 34.017227 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.95
• LOG S: -3.29
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4