5-(4-fluorophenyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 498194
• 分子式: C17H12F4N4O
• 平均质量: 364.2969928
• 单一同位素质量: 364.0947239
• SMILES: n1c(nncc1c1ccc(cc1)F)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C17H12F4N4O/c18-13-6-4-12(5-7-13)15-10-23-25-16(24-15)22-9-11-2-1-3-14(8-11)26-17(19,20)21/h1-8,10H,9H2,(H,22,24,25)
• InChIKey: AXKHQOBLKAIWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(4-fluorophenyl)-N-[3-(trifluoromethoxy)benzyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.894478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.552757
• LogD (pH = 7.4): 4.552889
• Log P: 4.552892
• 摩尔折射率: 85.3889 cm^3
• 极化性: 32.641445 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 4.56
• LOG S: -5.67
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5