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

• ChemBase编号: 858267
• 分子式: C15H15F3N4
• 平均质量: 308.3016096
• 单一同位素质量: 308.12488116
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)NC1CCCC1
• Canonical SMILES: FC(c1ccc(cc1)c1cnnc(n1)NC1CCCC1)(F)F
• InChI: InChI=1S/C15H15F3N4/c16-15(17,18)11-7-5-10(6-8-11)13-9-19-22-14(21-13)20-12-3-1-2-4-12/h5-9,12H,1-4H2,(H,20,21,22)
• InChIKey: APTJHYZAWVDLNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.493971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4870348
• LogD (pH = 7.4): 3.4871538
• Log P: 3.4871557
• 摩尔折射率: 79.8765 cm^3
• 极化性: 29.225266 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.2
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3