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

• ChemBase编号: 520774
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c1(ncnn1CC)CN(C(c1ccncc1)C)C
• Canonical SMILES: CCn1ncnc1CN(C(c1ccncc1)C)C
• InChI: InChI=1S/C13H19N5/c1-4-18-13(15-10-16-18)9-17(3)11(2)12-5-7-14-8-6-12/h5-8,10-11H,4,9H2,1-3H3
• InChIKey: BNCRNKDUVIVNSF-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-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27958485
• LogD (pH = 7.4): 0.98610085
• Log P: 1.0093331
• 摩尔折射率: 83.6283 cm^3
• 极化性: 27.437256 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: 0.59
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5