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

• ChemBase编号: 483934
• 分子式: C18H19F3N6
• 平均质量: 376.3788696
• 单一同位素质量: 376.1623293
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(c1nncc(n1)c1ccc(cc1)C(F)(F)F)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H19F3N6/c1-11-15(12(2)25-24-11)8-9-27(3)17-23-16(10-22-26-17)13-4-6-14(7-5-13)18(19,20)21/h4-7,10H,8-9H2,1-3H3,(H,24,25)
• InChIKey: GLUMIEQQDPPOTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.273233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.412197
• LogD (pH = 7.4): 3.4159217
• Log P: 3.4159694
• 摩尔折射率: 100.4943 cm^3
• 极化性: 36.126217 Å^3
• 极化表面积: 70.59 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: 3.21
• LOG S: -5.93
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5