5-[1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole

• ChemBase编号: 577320
• 分子式: C15H19F2N3O2
• 平均质量: 311.3270664
• 单一同位素质量: 311.1445333
• SMILES: c1(nc(nn1CC)CCOC)C(Oc1c(cc(cc1)F)F)C
• Canonical SMILES: COCCc1nn(c(n1)C(Oc1ccc(cc1F)F)C)CC
• InChI: InChI=1S/C15H19F2N3O2/c1-4-20-15(18-14(19-20)7-8-21-3)10(2)22-13-6-5-11(16)9-12(13)17/h5-6,9-10H,4,7-8H2,1-3H3
• InChIKey: XSRYGKNDKYVAFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole
• 别名: 5-[1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-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): 3.0107186
• LogD (pH = 7.4): 3.0107305
• Log P: 3.0107305
• 摩尔折射率: 89.9908 cm^3
• 极化性: 29.400457 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: 2.31
• LOG S: -3.44
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7