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

• ChemBase编号: 822064
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCN1C(=O)OCC1)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CNCCN1CCOC1=O)c1cccc(c1)C
• InChI: InChI=1S/C22H23FN4O2/c1-16-4-2-7-20(12-16)27-15-18(14-24-8-9-26-10-11-29-22(26)28)21(25-27)17-5-3-6-19(23)13-17/h2-7,12-13,15,24H,8-11,14H2,1H3
• InChIKey: PKZZBBXHKBFYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-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): 1.0262891
• LogD (pH = 7.4): 2.5801976
• Log P: 3.9999173
• 摩尔折射率: 109.6344 cm^3
• 极化性: 43.511974 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: 4.14
• LOG S: -4.9
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7