2-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2-oxazolidin-4-ol

• ChemBase编号: 746168
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c1(C(=O)N2OCC(C2)O)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1OCC(C1)O)C(C)C
• InChI: InChI=1S/C12H19N3O3/c1-4-14-11(5-10(13-14)8(2)3)12(17)15-6-9(16)7-18-15/h5,8-9,16H,4,6-7H2,1-3H3
• InChIKey: SDOHINZJRGHENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2-oxazolidin-4-ol
• IUPAC传统名: 2-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-1,2-oxazolidin-4-ol
• 别名: 2-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-isoxazolidinol

理论计算性质

JChem

• Acid pKa: 13.925775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6999947
• LogD (pH = 7.4): 0.700042
• Log P: 0.7000427
• 摩尔折射率: 77.5959 cm^3
• 极化性: 25.206009 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.74
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3