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

• ChemBase编号: 692132
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c1(n(ncn1)c1ccc(cc1)F)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)Cc1ncnn1c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN3O3/c1-23-15-8-12(9-16(24-2)18(15)25-3)10-17-20-11-21-22(17)14-6-4-13(19)5-7-14/h4-9,11H,10H2,1-3H3
• InChIKey: PMSZMFKYBNUXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-5-(3,4,5-trimethoxybenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9994624
• LogD (pH = 7.4): 2.9996352
• Log P: 2.9996374
• 摩尔折射率: 92.3624 cm^3
• 极化性: 35.10809 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.14
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 6