N-methyl-N-(quinolin-5-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 362892
• 分子式: C21H16F3N5
• 平均质量: 395.3804496
• 单一同位素质量: 395.1357802
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(c1nncc(n1)c1ccc(cc1)C(F)(F)F)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H16F3N5/c1-29(13-15-4-2-6-18-17(15)5-3-11-25-18)20-27-19(12-26-28-20)14-7-9-16(10-8-14)21(22,23)24/h2-12H,13H2,1H3
• InChIKey: GSUPTYIVQMCUIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6316667
• LogD (pH = 7.4): 4.6496134
• Log P: 4.6498475
• 摩尔折射率: 106.232 cm^3
• 极化性: 40.530434 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.58
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4