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

• ChemBase编号: 847218
• 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)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C14H20N4O2/c1-8(2)12-7-13(20-18-12)14(19)15-9(3)5-11-6-10(4)16-17-11/h6-9H,5H2,1-4H3,(H,15,19)(H,16,17)
• InChIKey: SLWMGRXEDGUJBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.581376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.262238
• LogD (pH = 7.4): 1.2635221
• Log P: 1.2635641
• 摩尔折射率: 77.1987 cm^3
• 极化性: 28.325281 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 0.78
• LOG S: -1.88
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5