1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 692925
• 分子式: C15H15F3N6
• 平均质量: 336.3150096
• 单一同位素质量: 336.13102917
• SMILES: c1(nc(n(n1)CC)Cc1ccc(C(F)(F)F)cc1)Cn1ncnc1
• Canonical SMILES: CCn1nc(nc1Cc1ccc(cc1)C(F)(F)F)Cn1ncnc1
• InChI: InChI=1S/C15H15F3N6/c1-2-24-14(21-13(22-24)8-23-10-19-9-20-23)7-11-3-5-12(6-4-11)15(16,17)18/h3-6,9-10H,2,7-8H2,1H3
• InChIKey: WFESBTIMAUUDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-(1,2,4-triazol-1-ylmethyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-1,2,4-triazole
• 别名: 1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-5-[4-(trifluoromethyl)benzyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6981492
• LogD (pH = 7.4): 2.6984475
• Log P: 2.698451
• 摩尔折射率: 106.2212 cm^3
• 极化性: 29.672235 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.01
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6