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

• ChemBase编号: 689989
• 分子式: C17H14F3N3O
• 平均质量: 333.3077696
• 单一同位素质量: 333.10889674
• SMILES: n1(c2c(C(F)(F)F)cccc2)c(nnc1)CCc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1CCc1nncn1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H14F3N3O/c18-17(19,20)13-6-2-3-7-14(13)23-11-21-22-16(23)10-9-12-5-1-4-8-15(12)24/h1-8,11,24H,9-10H2
• InChIKey: FZSFJXLEWHOUJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.225569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7517338
• LogD (pH = 7.4): 3.7515643
• Log P: 3.752215
• 摩尔折射率: 95.9408 cm^3
• 极化性: 31.281483 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: 3.61
• LOG S: -4.13
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4