N-ethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 332421
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1CN(C(=O)c1c(n2nccc2)cccc1)CC)C(C)C
• Canonical SMILES: CCN(C(=O)c1ccccc1n1cccn1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C18H21N5O2/c1-4-22(12-16-20-17(13(2)3)21-25-16)18(24)14-8-5-6-9-15(14)23-11-7-10-19-23/h5-11,13H,4,12H2,1-3H3
• InChIKey: YIHRDWLSTGGOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyrazol-1-yl)benzamide
• 别名: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9763718
• LogD (pH = 7.4): 2.976427
• Log P: 2.9764278
• 摩尔折射率: 96.4216 cm^3
• 极化性: 35.921738 Å^3
• 极化表面积: 77.05 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: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.25
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4