ethyl 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 849237
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1(nc(cc1C)C)C1CN(c2nc(co2)C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C15H20N4O3/c1-4-21-14(20)13-9-22-15(16-13)18-6-5-12(8-18)19-11(3)7-10(2)17-19/h7,9,12H,4-6,8H2,1-3H3
• InChIKey: JYFLABWCMSKZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9595124
• LogD (pH = 7.4): 1.9622456
• Log P: 1.7622806
• 摩尔折射率: 92.3714 cm^3
• 极化性: 30.280197 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.44
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5