3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 460049
• 分子式: C12H14F3N5O
• 平均质量: 301.2676696
• 单一同位素质量: 301.11504475
• SMILES: n1c(n(nc1C1CCOCC1)CC(F)(F)F)c1c[nH]nc1
• Canonical SMILES: FC(Cn1nc(nc1c1c[nH]nc1)C1CCOCC1)(F)F
• InChI: InChI=1S/C12H14F3N5O/c13-12(14,15)7-20-11(9-5-16-17-6-9)18-10(19-20)8-1-3-21-4-2-8/h5-6,8H,1-4,7H2,(H,16,17)
• InChIKey: MYKDHKRYVDBMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(1H-pyrazol-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.603645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7950495
• LogD (pH = 7.4): 1.7948314
• Log P: 1.7951013
• 摩尔折射率: 91.7497 cm^3
• 极化性: 25.485792 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.95
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4