[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 596422
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(ncnn1CC)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ncnn1CC)C
• InChI: InChI=1S/C14H21N5/c1-4-12-6-7-13(15-8-12)9-18(3)10-14-16-11-17-19(14)5-2/h6-8,11H,4-5,9-10H2,1-3H3
• InChIKey: NVQCVNYAICFJFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4796609
• LogD (pH = 7.4): 1.6299158
• Log P: 1.63222
• 摩尔折射率: 88.3295 cm^3
• 极化性: 29.203281 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: 1.49
• LOG S: -0.06
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6