1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 371718
• 分子式: C17H21ClFN3O2
• 平均质量: 353.8189432
• 单一同位素质量: 353.13063283
• SMILES: n1(c(nc(n1)CCOC)CCC1OCCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: COCCc1nn(c(n1)CCC1CCCO1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H21ClFN3O2/c1-23-10-8-16-20-17(7-5-13-3-2-9-24-13)22(21-16)12-4-6-15(19)14(18)11-12/h4,6,11,13H,2-3,5,7-10H2,1H3
• InChIKey: JLVXALXYMMBSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole
• 别名: 1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(tetrahydrofuran-2-yl)ethyl]-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): 3.388206
• LogD (pH = 7.4): 3.3883963
• Log P: 3.3883986
• 摩尔折射率: 91.9519 cm^3
• 极化性: 35.20363 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: 2.96
• LOG S: -4.31
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7