methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase编号: 398198
• 分子式: C22H20F3N5O
• 平均质量: 427.4223096
• 单一同位素质量: 427.16199495
• SMILES: n1c(noc1CN(Cc1cn(nc1)c1c(C)cccc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H20F3N5O/c1-15-5-3-4-6-19(15)30-13-16(11-26-30)12-29(2)14-20-27-21(28-31-20)17-7-9-18(10-8-17)22(23,24)25/h3-11,13H,12,14H2,1-2H3
• InChIKey: QFXNCOQWNVCTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: methyl({[1-(2-methylphenyl)pyrazol-4-yl]methyl})({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: N-methyl-1-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.54128
• LogD (pH = 7.4): 5.3171587
• Log P: 5.3456173
• 摩尔折射率: 123.9441 cm^3
• 极化性: 42.154865 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.61
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6