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

• ChemBase编号: 848549
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1(c(nc(n1)C)C(Nc1ccccc1)CC)c1ncccc1
• Canonical SMILES: CCC(c1nc(nn1c1ccccn1)C)Nc1ccccc1
• InChI: InChI=1S/C17H19N5/c1-3-15(20-14-9-5-4-6-10-14)17-19-13(2)21-22(17)16-11-7-8-12-18-16/h4-12,15,20H,3H2,1-2H3
• InChIKey: VATOBHBMJVAYNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.605047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6952176
• LogD (pH = 7.4): 3.695876
• Log P: 3.6958845
• 摩尔折射率: 89.5261 cm^3
• 极化性: 32.978626 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.36
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5