3-[2-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 409913
• 分子式: C21H20ClFN4O2
• 平均质量: 414.8605032
• 单一同位素质量: 414.1258818
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCCN1C(=O)OCC1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCN1CCOC1=O
• InChI: InChI=1S/C21H20ClFN4O2/c22-19-4-2-1-3-18(19)20-15(13-24-9-10-26-11-12-29-21(26)28)14-27(25-20)17-7-5-16(23)6-8-17/h1-8,14,24H,9-13H2
• InChIKey: ONDWGEXWVVAGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1177921
• LogD (pH = 7.4): 2.6726213
• Log P: 4.0905404
• 摩尔折射率: 109.398 cm^3
• 极化性: 43.62805 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7