1-ethyl-N,N-dimethyl-3-(6-methylquinolin-5-yl)-1H-1,2,4-triazol-5-amine

• ChemBase编号: 668696
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1c(nn(c1N(C)C)CC)c1c2c(nccc2)ccc1C
• Canonical SMILES: CCn1nc(nc1N(C)C)c1c(C)ccc2c1cccn2
• InChI: InChI=1S/C16H19N5/c1-5-21-16(20(3)4)18-15(19-21)14-11(2)8-9-13-12(14)7-6-10-17-13/h6-10H,5H2,1-4H3
• InChIKey: KTJGMLUAQJPYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,N-dimethyl-3-(6-methylquinolin-5-yl)-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 2-ethyl-N,N-dimethyl-5-(6-methylquinolin-5-yl)-1,2,4-triazol-3-amine
• 别名: 1-ethyl-N,N-dimethyl-3-(6-methylquinolin-5-yl)-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8973472
• LogD (pH = 7.4): 3.9221978
• Log P: 3.922525
• 摩尔折射率: 107.1596 cm^3
• 极化性: 33.368206 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.36
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3