N-[1-(pyridin-2-yl)propan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 645090
• 分子式: C18H16F3N5
• 平均质量: 359.3483496
• 单一同位素质量: 359.1357802
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)NC(Cc1ncccc1)C
• Canonical SMILES: CC(Cc1ccccn1)Nc1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5/c1-12(10-15-4-2-3-9-22-15)24-17-25-16(11-23-26-17)13-5-7-14(8-6-13)18(19,20)21/h2-9,11-12H,10H2,1H3,(H,24,25,26)
• InChIKey: PCYSWHGTNJXTLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.41789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1421185
• LogD (pH = 7.4): 3.3703668
• Log P: 3.374314
• 摩尔折射率: 94.515 cm^3
• 极化性: 34.8591 Å^3
• 极化表面积: 63.59 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: 3.73
• LOG S: -5.54
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5