N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 490154
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1c(onc1CCNC(=O)C(n1nccc1)CC)C1CCCC1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H23N5O2/c1-2-13(21-11-5-9-18-21)15(22)17-10-8-14-19-16(23-20-14)12-6-3-4-7-12/h5,9,11-13H,2-4,6-8,10H2,1H3,(H,17,22)
• InChIKey: WFPAJLIYVLESED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.650448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2724998
• LogD (pH = 7.4): 2.272603
• Log P: 2.2726045
• 摩尔折射率: 97.2635 cm^3
• 极化性: 32.54246 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.61
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7