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

• ChemBase编号: 851292
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1(nc(cc1C)C)C1CN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C13H21N3O2/c1-4-18-13(17)9-15-6-5-12(8-15)16-11(3)7-10(2)14-16/h7,12H,4-6,8-9H2,1-3H3
• InChIKey: VMGAXURLRBPIAE-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]acetate
• IUPAC传统名: ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetate
• 别名: ethyl [3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35311186
• LogD (pH = 7.4): 0.6290927
• Log P: 0.67956907
• 摩尔折射率: 80.8906 cm^3
• 极化性: 26.886393 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.09
• LOG S: -1.81
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5