N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 441650
• 分子式: C15H13F3N6O2
• 平均质量: 366.2979296
• 单一同位素质量: 366.10520835
• SMILES: c1(nonc1C)OCCNc1nc(c2cc(C(F)(F)F)ccc2)cnn1
• Canonical SMILES: Cc1nonc1OCCNc1nncc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N6O2/c1-9-13(24-26-23-9)25-6-5-19-14-21-12(8-20-22-14)10-3-2-4-11(7-10)15(16,17)18/h2-4,7-8H,5-6H2,1H3,(H,19,21,22)
• InChIKey: KZSWZCPCNFKNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

Provided by Chembridge

• Log P: 3.99
• LOG S: -5.08
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 89.2911 cm^3
• 极化性: 31.812258 Å^3
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.020659
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.091064
• LogD (pH = 7.4): 2.091174
• Log P: 2.0911765