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

• ChemBase编号: 494181
• 分子式: C16H12F3N3O
• 平均质量: 319.2811896
• 单一同位素质量: 319.09324668
• SMILES: n1(c(nnc1)Cc1ccc(cc1)O)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Oc1ccc(cc1)Cc1nncn1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H12F3N3O/c17-16(18,19)13-3-1-2-4-14(13)22-10-20-21-15(22)9-11-5-7-12(23)8-6-11/h1-8,10,23H,9H2
• InChIKey: VSVJEUGURUTSKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.866992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3073254
• LogD (pH = 7.4): 3.3061721
• Log P: 3.3076463
• 摩尔折射率: 91.3398 cm^3
• 极化性: 29.526625 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.67
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3