N,N-dimethyl-2-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]aniline

• ChemBase编号: 778723
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1c(N(C)C)cccc1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1ccccc1N(C)C)C
• InChI: InChI=1S/C17H19N5/c1-12-11-14(9-10-18-12)22-17(19-13(2)20-22)15-7-5-6-8-16(15)21(3)4/h5-11H,1-4H3
• InChIKey: AEQJRJHHUNAVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]aniline
• IUPAC传统名: N,N-dimethyl-2-[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]aniline
• 别名: N,N-dimethyl-2-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5656198
• LogD (pH = 7.4): 2.374778
• Log P: 3.0574398
• 摩尔折射率: 100.183 cm^3
• 极化性: 34.266773 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: 2.91
• LOG S: -3.83
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3