1-ethyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 596131
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(C(=O)NC(c2onc(c2)CC)C)c(nn(c1)CC)C
• Canonical SMILES: CCc1noc(c1)C(NC(=O)c1cn(nc1C)CC)C
• InChI: InChI=1S/C14H20N4O2/c1-5-11-7-13(20-17-11)10(4)15-14(19)12-8-18(6-2)16-9(12)3/h7-8,10H,5-6H2,1-4H3,(H,15,19)
• InChIKey: LATHJFIWNXGFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-3-methylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-[1-(3-ethylisoxazol-5-yl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.283717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2209618
• LogD (pH = 7.4): 1.2210988
• Log P: 1.221101
• 摩尔折射率: 87.8459 cm^3
• 极化性: 28.242489 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.12
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5