3-{4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}propan-1-ol

• ChemBase编号: 581498
• 分子式: C12H12F3N3O
• 平均质量: 271.2383896
• 单一同位素质量: 271.09324668
• SMILES: n1(c(nnc1)CCCO)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCCc1nncn1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3O/c13-12(14,15)9-3-1-4-10(7-9)18-8-16-17-11(18)5-2-6-19/h1,3-4,7-8,19H,2,5-6H2
• InChIKey: SENHINMLMOAVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}propan-1-ol
• IUPAC传统名: 3-{4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}propan-1-ol
• 别名: 3-{4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.958056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4848381
• LogD (pH = 7.4): 1.485292
• Log P: 1.4852978
• 摩尔折射率: 75.7936 cm^3
• 极化性: 23.73652 Å^3
• 极化表面积: 50.94 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: 1.74
• LOG S: -2.67
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4