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

• ChemBase编号: 539546
• 分子式: C15H11F3N4
• 平均质量: 304.2698496
• 单一同位素质量: 304.09358103
• SMILES: n1(c(nnc1)Cc1ccncc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)n1cnnc1Cc1ccncc1)(F)F
• InChI: InChI=1S/C15H11F3N4/c16-15(17,18)12-2-1-3-13(9-12)22-10-20-21-14(22)8-11-4-6-19-7-5-11/h1-7,9-10H,8H2
• InChIKey: IDBKDQVNUQJAPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3370898
• LogD (pH = 7.4): 2.3927693
• Log P: 2.3935392
• 摩尔折射率: 87.202 cm^3
• 极化性: 28.017708 Å^3
• 极化表面积: 43.6 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: 0
• Log P: 2.44
• LOG S: -2.2
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3