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

• ChemBase编号: 710795
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(onc1CCNC(=O)C(n1nccc1)CC)c1ccccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O2/c1-2-14(22-12-6-10-19-22)16(23)18-11-9-15-20-17(24-21-15)13-7-4-3-5-8-13/h3-8,10,12,14H,2,9,11H2,1H3,(H,18,23)
• InChIKey: GDOMGLIGIHKQTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.83567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.560164
• LogD (pH = 7.4): 2.560267
• Log P: 2.5602684
• 摩尔折射率: 111.3232 cm^3
• 极化性: 34.382877 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: 1.97
• LOG S: -3.25
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7