3-(5-{3-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 417657
• 分子式: C17H17F3N6O
• 平均质量: 378.3516896
• 单一同位素质量: 378.14159385
• SMILES: n1c(nn(c1CCCc1nc(no1)c1cnccc1)CC(F)(F)F)C1CC1
• Canonical SMILES: FC(Cn1nc(nc1CCCc1onc(n1)c1cccnc1)C1CC1)(F)F
• InChI: InChI=1S/C17H17F3N6O/c18-17(19,20)10-26-13(22-15(24-26)11-6-7-11)4-1-5-14-23-16(25-27-14)12-3-2-8-21-9-12/h2-3,8-9,11H,1,4-7,10H2
• InChIKey: SIHOJZKNMGELCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{3-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-(5-{3-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5798457
• LogD (pH = 7.4): 3.5859668
• Log P: 3.5860453
• 摩尔折射率: 113.2695 cm^3
• 极化性: 33.422306 Å^3
• 极化表面积: 82.52 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: 2.44
• LOG S: -4.04
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 8