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

• ChemBase编号: 399227
• 分子式: C22H20F3N5O
• 平均质量: 427.4223096
• 单一同位素质量: 427.16199495
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H20F3N5O/c1-29(14-17-6-3-8-19(12-17)30-10-4-9-26-30)15-21-27-20(28-31-21)13-16-5-2-7-18(11-16)22(23,24)25/h2-12H,13-15H2,1H3
• InChIKey: VFURWHSLPUAOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl({[3-(pyrazol-1-yl)phenyl]methyl})[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-1-[3-(1H-pyrazol-1-yl)phenyl]-N-({3-[3-(trifluoromethyl)benzyl]-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): 3.606475
• LogD (pH = 7.4): 4.73358
• Log P: 4.808588
• 摩尔折射率: 112.8381 cm^3
• 极化性: 41.49661 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.24
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7