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

• ChemBase编号: 626699
• 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(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C18H20F3N5O/c1-2-25(9-10-26-8-4-7-22-26)13-17-23-16(24-27-17)12-14-5-3-6-15(11-14)18(19,20)21/h3-8,11H,2,9-10,12-13H2,1H3
• InChIKey: CLNROPMLFWJDCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.5756829
• 摩尔折射率: 107.6048 cm^3
• 极化性: 34.95905 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4695168
• LogD (pH = 7.4): 3.5155385

Provided by Chembridge

• Log P: 2.98
• LOG S: -3.8
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0