5-[(diethyl-1H-1,2,4-triazol-1-yl)methyl]-3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 463228
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: n1(nc(nc1CC)CC)Cc1nc(no1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCc1nc(nn1Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C17H18F3N5O/c1-3-13-21-15(4-2)25(23-13)10-16-22-14(24-26-16)9-11-6-5-7-12(8-11)17(18,19)20/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: SHYRGPFCSUQBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(diethyl-1H-1,2,4-triazol-1-yl)methyl]-3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-[(diethyl-1,2,4-triazol-1-yl)methyl]-3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole
• 别名: 5-[(3,5-diethyl-1H-1,2,4-triazol-1-yl)methyl]-3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.604632
• LogD (pH = 7.4): 4.605144
• Log P: 4.60515
• 摩尔折射率: 102.3301 cm^3
• 极化性: 32.47843 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.21
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 7