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

• ChemBase编号: 461789
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: n1c(noc1CN(CCc1cn(nc1)C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CCc1cnn(c1)C
• InChI: InChI=1S/C17H18F3N5O/c1-24(8-7-12-9-21-25(2)10-12)11-15-22-16(23-26-15)13-3-5-14(6-4-13)17(18,19)20/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: APZSYMRYFLAEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: methyl[2-(1-methylpyrazol-4-yl)ethyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-({3-[4-(trifluoromethyl)phenyl]-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): 1.4732287
• LogD (pH = 7.4): 3.1143234
• Log P: 3.468534
• 摩尔折射率: 114.1996 cm^3
• 极化性: 33.77755 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6