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

• ChemBase编号: 603509
• 分子式: C14H18FN3O
• 平均质量: 263.3106232
• 单一同位素质量: 263.14339043
• SMILES: n1c(n(nc1CCOC)C)CCc1cc(F)ccc1
• Canonical SMILES: COCCc1nn(c(n1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C14H18FN3O/c1-18-14(16-13(17-18)8-9-19-2)7-6-11-4-3-5-12(15)10-11/h3-5,10H,6-9H2,1-2H3
• InChIKey: NIKOXDDIZXIGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-fluorophenyl)ethyl]-3-(2-methoxyethyl)-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(3-fluorophenyl)ethyl]-3-(2-methoxyethyl)-1-methyl-1,2,4-triazole
• 别名: 5-[2-(3-fluorophenyl)ethyl]-3-(2-methoxyethyl)-1-methyl-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): 2.7271821
• LogD (pH = 7.4): 2.7276907
• Log P: 2.7276971
• 摩尔折射率: 83.8927 cm^3
• 极化性: 26.955097 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.74
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6