3-(2-{2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 699771
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2n(ccn2)CCN2C(=O)OCC2)c(n2nccc2)c(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)c1nccn1CCN1CCOC1=O)n1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-14-12-15(2)17(24-6-3-4-21-24)16(13-14)18-20-5-7-22(18)8-9-23-10-11-26-19(23)25/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: GTVRSRCQDCWSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{2-[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4196649
• LogD (pH = 7.4): 2.8953328
• Log P: 2.9091885
• 摩尔折射率: 109.4001 cm^3
• 极化性: 38.391388 Å^3
• 极化表面积: 65.18 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: 2.44
• LOG S: -3.85
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5