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

• ChemBase编号: 401028
• 分子式: C23H22F2N4O
• 平均质量: 408.4437864
• 单一同位素质量: 408.17616778
• SMILES: n1(nc(c(c1)CN(Cc1onc(c1)C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)Cc1onc(c1)C
• InChI: InChI=1S/C23H22F2N4O/c1-15-6-4-5-7-20(15)23-17(12-28(3)14-19-10-16(2)27-30-19)13-29(26-23)22-9-8-18(24)11-21(22)25/h4-11,13H,12,14H2,1-3H3
• InChIKey: ZKGUCUZNWKMZHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-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): 3.0587287
• LogD (pH = 7.4): 4.661717
• Log P: 4.9727516
• 摩尔折射率: 113.7242 cm^3
• 极化性: 43.80312 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: 4.59
• LOG S: -5.51
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6