[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 691512
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(ncnn1CC)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CCn1ncnc1CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C15H23N5/c1-5-20-15(17-11-18-20)10-19(4)13(3)9-14-8-12(2)6-7-16-14/h6-8,11,13H,5,9-10H2,1-4H3
• InChIKey: UXPZBUTWNQRGJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36455137
• LogD (pH = 7.4): 1.7146475
• Log P: 1.8412391
• 摩尔折射率: 92.8467 cm^3
• 极化性: 30.970356 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -0.18
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6