N,N-dimethyl-2-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]aniline

• ChemBase编号: 743626
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: n1(c2ncc(c3c(N(C)C)cccc3)cc2)cnnc1
• Canonical SMILES: CN(c1ccccc1c1ccc(nc1)n1cnnc1)C
• InChI: InChI=1S/C15H15N5/c1-19(2)14-6-4-3-5-13(14)12-7-8-15(16-9-12)20-10-17-18-11-20/h3-11H,1-2H3
• InChIKey: BQXCHFMIYVXGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]aniline
• IUPAC传统名: N,N-dimethyl-2-[6-(1,2,4-triazol-4-yl)pyridin-3-yl]aniline
• 别名: N,N-dimethyl-2-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8002583
• LogD (pH = 7.4): 1.9064782
• Log P: 1.908013
• 摩尔折射率: 91.944 cm^3
• 极化性: 30.754347 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: 1.9
• LOG S: -2.76
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3