2-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine

• ChemBase编号: 837717
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1(nc(c(c1)CN1OCCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCCO1)c1ccccc1C
• InChI: InChI=1S/C21H22FN3O2/c1-15-6-3-4-7-19(15)25-14-17(13-24-10-5-11-27-24)21(23-25)16-8-9-20(26-2)18(22)12-16/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3
• InChIKey: JPOCXOCMHSZIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine
• IUPAC传统名: 2-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-1,2-oxazolidine
• 别名: 2-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}isoxazolidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.033435
• LogD (pH = 7.4): 4.033488
• Log P: 4.0334888
• 摩尔折射率: 103.296 cm^3
• 极化性: 41.13989 Å^3
• 极化表面积: 39.52 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: 4.87
• LOG S: -3.85
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4