N-ethyl-3-(propan-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 313284
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(cc(no1)C(C)C)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1onc(c1)C(C)C)CCn1cccn1
• InChI: InChI=1S/C14H20N4O2/c1-4-17(8-9-18-7-5-6-15-18)14(19)13-10-12(11(2)3)16-20-13/h5-7,10-11H,4,8-9H2,1-3H3
• InChIKey: WGIGZHKYRPRERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(propan-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-ethyl-3-isopropyl-N-[2-(pyrazol-1-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: N-ethyl-3-isopropyl-N-[2-(1H-pyrazol-1-yl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5169327
• LogD (pH = 7.4): 1.5170642
• Log P: 1.517066
• 摩尔折射率: 87.7832 cm^3
• 极化性: 28.403513 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -2.72
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6