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

• ChemBase编号: 578918
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1c(n(nc1c1cc(c(cc1)C)N)C)N1CCCCC1
• Canonical SMILES: Cn1nc(nc1N1CCCCC1)c1ccc(c(c1)N)C
• InChI: InChI=1S/C15H21N5/c1-11-6-7-12(10-13(11)16)14-17-15(19(2)18-14)20-8-4-3-5-9-20/h6-7,10H,3-5,8-9,16H2,1-2H3
• InChIKey: ZWZHQGYTSSLLLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4307566
• LogD (pH = 7.4): 3.4330947
• Log P: 3.4331248
• 摩尔折射率: 105.3321 cm^3
• 极化性: 30.803497 Å^3
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.78
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 2