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

• ChemBase编号: 737915
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N(Cc1nc(no1)CC)C(C)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1ccccc1n1cccn1)C(C)C
• InChI: InChI=1S/C18H21N5O2/c1-4-16-20-17(25-21-16)12-22(13(2)3)18(24)14-8-5-6-9-15(14)23-11-7-10-19-23/h5-11,13H,4,12H2,1-3H3
• InChIKey: XHQGIQGGLSDGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-2-(pyrazol-1-yl)benzamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-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): 2.8502047
• LogD (pH = 7.4): 2.8502603
• Log P: 2.850261
• 摩尔折射率: 96.2659 cm^3
• 极化性: 35.921955 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: 2.31
• LOG S: -2.89
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4