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

• ChemBase编号: 387884
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CCc1cnn(c1)C
• InChI: InChI=1S/C18H20F3N5O/c1-25(7-6-14-10-22-26(2)11-14)12-17-23-16(24-27-17)9-13-4-3-5-15(8-13)18(19,20)21/h3-5,8,10-11H,6-7,9,12H2,1-2H3
• InChIKey: JHOWMEXXOOGKHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9296087
• LogD (pH = 7.4): 3.288375
• Log P: 3.4313116
• 摩尔折射率: 108.1348 cm^3
• 极化性: 34.886265 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: 2.03
• LOG S: -4.14
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7