N-[2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 471237
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: C(c1cc(c2nc(nnc2)NCCc2cc(OC)ccc2)ccc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)CCNc1nncc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O/c1-27-16-7-2-4-13(10-16)8-9-23-18-25-17(12-24-26-18)14-5-3-6-15(11-14)19(20,21)22/h2-7,10-12H,8-9H2,1H3,(H,23,25,26)
• InChIKey: KTQYRGIPKADRRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-[2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.766575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9877985
• LogD (pH = 7.4): 3.9879153
• Log P: 3.987917
• 摩尔折射率: 99.2941 cm^3
• 极化性: 36.43443 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.66
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5