{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 569930
• 分子式: C22H20ClFN4O
• 平均质量: 410.8718032
• 单一同位素质量: 410.13096718
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)Cc1onc(c1)C
• InChI: InChI=1S/C22H20ClFN4O/c1-15-11-19(29-26-15)14-27(2)12-16-13-28(18-9-7-17(24)8-10-18)25-22(16)20-5-3-4-6-21(20)23/h3-11,13H,12,14H2,1-2H3
• InChIKey: LFRFZRCIBFTEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0070727
• LogD (pH = 7.4): 4.6098604
• Log P: 4.9206734
• 摩尔折射率: 113.2714 cm^3
• 极化性: 44.26042 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.46
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6