3-cyclopentyl-5-[(oxolan-2-ylmethoxy)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 318923
• 分子式: C15H22F3N3O2
• 平均质量: 333.3492896
• 单一同位素质量: 333.16641162
• SMILES: n1c(nn(c1COCC1OCCC1)CC(F)(F)F)C1CCCC1
• Canonical SMILES: FC(Cn1nc(nc1COCC1CCCO1)C1CCCC1)(F)F
• InChI: InChI=1S/C15H22F3N3O2/c16-15(17,18)10-21-13(9-22-8-12-6-3-7-23-12)19-14(20-21)11-4-1-2-5-11/h11-12H,1-10H2
• InChIKey: GSTOIQDNBNHHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-[(oxolan-2-ylmethoxy)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-5-[(oxolan-2-ylmethoxy)methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-cyclopentyl-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9831815
• LogD (pH = 7.4): 2.9831934
• Log P: 2.9831936
• 摩尔折射率: 89.96 cm^3
• 极化性: 29.385483 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.73
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7