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

• ChemBase编号: 857631
• 分子式: C15H14F3N7
• 平均质量: 349.3137696
• 单一同位素质量: 349.12627814
• SMILES: n1nc([nH]c1CCNc1nc(c2ccc(C(F)(F)F)cc2)cnn1)C
• Canonical SMILES: Cc1nnc([nH]1)CCNc1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N7/c1-9-21-13(24-23-9)6-7-19-14-22-12(8-20-25-14)10-2-4-11(5-3-10)15(16,17)18/h2-5,8H,6-7H2,1H3,(H,19,22,25)(H,21,23,24)
• InChIKey: ZVVOCCSDJUZINC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.413653
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2074407
• LogD (pH = 7.4): 1.2111636
• Log P: 1.2112492
• 摩尔折射率: 89.714 cm^3
• 极化性: 31.742693 Å^3
• 极化表面积: 92.27 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: 2
• Log P: 1.77
• LOG S: -5.28
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5