3-(methoxymethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-1,2,4-triazole

• ChemBase编号: 575637
• 分子式: C13H12F3N3O
• 平均质量: 283.2490896
• 单一同位素质量: 283.09324668
• SMILES: n1c(n[nH]c1/C=C/c1ccc(C(F)(F)F)cc1)COC
• Canonical SMILES: COCc1n[nH]c(n1)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O/c1-20-8-12-17-11(18-19-12)7-4-9-2-5-10(6-3-9)13(14,15)16/h2-7H,8H2,1H3,(H,17,18,19)/b7-4+
• InChIKey: ZSKABSKPIKYPCR-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(methoxymethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-1,2,4-triazole
• 别名: 3-(methoxymethyl)-5-{(E)-2-[4-(trifluoromethyl)phenyl]vinyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.148854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6075387
• LogD (pH = 7.4): 3.5394213
• Log P: 3.6085048
• 摩尔折射率: 70.8279 cm^3
• 极化性: 24.93842 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.87
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5