N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 399390
• 分子式: C16H15F3N6
• 平均质量: 348.3257096
• 单一同位素质量: 348.13102917
• SMILES: C(c1cc(c2nc(nnc2)NCc2cn(nc2)CC)ccc1)(F)(F)F
• Canonical SMILES: CCn1ncc(c1)CNc1nncc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N6/c1-2-25-10-11(8-22-25)7-20-15-23-14(9-21-24-15)12-4-3-5-13(6-12)16(17,18)19/h3-6,8-10H,2,7H2,1H3,(H,20,23,24)
• InChIKey: GAYULMVURLADMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.743149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6414142
• LogD (pH = 7.4): 2.6415908
• Log P: 2.641595
• 摩尔折射率: 101.7279 cm^3
• 极化性: 32.622246 Å^3
• 极化表面积: 68.52 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.6
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4