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

• ChemBase编号: 586210
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(noc(c1)C(C)C)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C14H20N4O2/c1-5-10(12-6-7-15-18(12)4)16-14(19)11-8-13(9(2)3)20-17-11/h6-10H,5H2,1-4H3,(H,16,19)
• InChIKey: RIUUPBHNIMWGHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.497867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8963437
• LogD (pH = 7.4): 1.8964418
• Log P: 1.8964461
• 摩尔折射率: 87.5847 cm^3
• 极化性: 28.325323 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: 0.97
• LOG S: -2.04
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5