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

• ChemBase编号: 404366
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1c(onc1CNC(=O)Cn1nccc1)C1CCCC1
• Canonical SMILES: O=C(Cn1cccn1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C13H17N5O2/c19-12(9-18-7-3-6-15-18)14-8-11-16-13(20-17-11)10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2,(H,14,19)
• InChIKey: YEEHPYRTBFCZLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.075444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0640068
• LogD (pH = 7.4): 1.0641094
• Log P: 1.0641192
• 摩尔折射率: 83.5462 cm^3
• 极化性: 27.052286 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.89
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5