3-[(2-methoxyphenyl)methyl]-1-methyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

• ChemBase编号: 562513
• 分子式: C14H16F3N3O
• 平均质量: 299.2915496
• 单一同位素质量: 299.12454681
• SMILES: n1c(nn(c1CCC(F)(F)F)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C14H16F3N3O/c1-20-13(7-8-14(15,16)17)18-12(19-20)9-10-5-3-4-6-11(10)21-2/h3-6H,7-9H2,1-2H3
• InChIKey: PFMYFWKMZHQULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyphenyl)methyl]-1-methyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[(2-methoxyphenyl)methyl]-1-methyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
• 别名: 3-(2-methoxybenzyl)-1-methyl-5-(3,3,3-trifluoropropyl)-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): 3.1681929
• LogD (pH = 7.4): 3.1685615
• Log P: 3.1685662
• 摩尔折射率: 84.3969 cm^3
• 极化性: 26.652054 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: 2.52
• LOG S: -3.54
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6