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

• ChemBase编号: 549506
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1c(nn(c1Cc1ccc(N(C)C)cc1)C)c1ncccc1
• Canonical SMILES: Cn1nc(nc1Cc1ccc(cc1)N(C)C)c1ccccn1
• InChI: InChI=1S/C17H19N5/c1-21(2)14-9-7-13(8-10-14)12-16-19-17(20-22(16)3)15-6-4-5-11-18-15/h4-11H,12H2,1-3H3
• InChIKey: TUYDSCATNVFVLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.325534
• LogD (pH = 7.4): 3.3973691
• Log P: 3.3983665
• 摩尔折射率: 110.6089 cm^3
• 极化性: 33.590755 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.64
• LOG S: -3.59
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4