4-methyl-2-(4H-1,2,4-triazol-4-yl)-5-[3-(trifluoromethyl)phenyl]pyridine

• ChemBase编号: 715265
• 分子式: C15H11F3N4
• 平均质量: 304.2698496
• 单一同位素质量: 304.09358103
• SMILES: n1(c2ncc(c(c2)C)c2cc(C(F)(F)F)ccc2)cnnc1
• Canonical SMILES: Cc1cc(ncc1c1cccc(c1)C(F)(F)F)n1cnnc1
• InChI: InChI=1S/C15H11F3N4/c1-10-5-14(22-8-20-21-9-22)19-7-13(10)11-3-2-4-12(6-11)15(16,17)18/h2-9H,1H3
• InChIKey: OLIDZRLTJWGYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4H-1,2,4-triazol-4-yl)-5-[3-(trifluoromethyl)phenyl]pyridine
• IUPAC传统名: 4-methyl-2-(1,2,4-triazol-4-yl)-5-[3-(trifluoromethyl)phenyl]pyridine
• 别名: 4-methyl-2-(4H-1,2,4-triazol-4-yl)-5-[3-(trifluoromethyl)phenyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.165107
• LogD (pH = 7.4): 3.1908994
• Log P: 3.1912389
• 摩尔折射率: 88.5303 cm^3
• 极化性: 28.65581 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.17
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2