3-[(2-methoxyphenyl)methyl]-5-(oxan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 821696
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)C1OCCCC1)CC(F)(F)F
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)C1CCCCO1)CC(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c1-24-13-7-3-2-6-12(13)10-15-21-16(14-8-4-5-9-25-14)23(22-15)11-17(18,19)20/h2-3,6-7,14H,4-5,8-11H2,1H3
• InChIKey: KDIGNDIQNGAZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyphenyl)methyl]-5-(oxan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[(2-methoxyphenyl)methyl]-5-(oxan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-(2-methoxybenzyl)-5-(tetrahydro-2H-pyran-2-yl)-1-(2,2,2-trifluoroethyl)-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): 3.6908486
• LogD (pH = 7.4): 3.6908574
• Log P: 3.6908576
• 摩尔折射率: 98.1765 cm^3
• 极化性: 32.225548 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: 2.88
• LOG S: -4.25
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6