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

• ChemBase编号: 385132
• 分子式: C13H16FN3O2
• 平均质量: 265.2834432
• 单一同位素质量: 265.12265499
• SMILES: n1(c(nc(n1)C)COCCOC)c1ccc(cc1)F
• Canonical SMILES: COCCOCc1nc(nn1c1ccc(cc1)F)C
• InChI: InChI=1S/C13H16FN3O2/c1-10-15-13(9-19-8-7-18-2)17(16-10)12-5-3-11(14)4-6-12/h3-6H,7-9H2,1-2H3
• InChIKey: HTTKAUDMZLSWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-5-[(2-methoxyethoxy)methyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-5-[(2-methoxyethoxy)methyl]-3-methyl-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-5-[(2-methoxyethoxy)methyl]-3-methyl-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): 1.8430617
• LogD (pH = 7.4): 1.8430701
• Log P: 1.8430703
• 摩尔折射率: 70.3722 cm^3
• 极化性: 26.721975 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.56
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6