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

• ChemBase编号: 685606
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1c(noc1CNC(=O)C(n1nccc1)CC)C1CCCCC1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C16H23N5O2/c1-2-13(21-10-6-9-18-21)16(22)17-11-14-19-15(20-23-14)12-7-4-3-5-8-12/h6,9-10,12-13H,2-5,7-8,11H2,1H3,(H,17,22)
• InChIKey: ZYTUTLXFJMKJDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.151734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5019586
• LogD (pH = 7.4): 2.502055
• Log P: 2.5020633
• 摩尔折射率: 97.1651 cm^3
• 极化性: 32.541267 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 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: -3.2
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6