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

• ChemBase编号: 647678
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: n1c(nn(c1C1CCOCC1)CC(F)(F)F)C1(CC1)c1ccccc1
• Canonical SMILES: FC(Cn1nc(nc1C1CCOCC1)C1(CC1)c1ccccc1)(F)F
• InChI: InChI=1S/C18H20F3N3O/c19-18(20,21)12-24-15(13-6-10-25-11-7-13)22-16(23-24)17(8-9-17)14-4-2-1-3-5-14/h1-5,13H,6-12H2
• InChIKey: YTWYKFLXJMXTIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1067195
• LogD (pH = 7.4): 4.1068783
• Log P: 4.1068807
• 摩尔折射率: 109.891 cm^3
• 极化性: 32.523605 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.4
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5