2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 731048
• 分子式: C14H26N6O
• 平均质量: 294.39584
• 单一同位素质量: 294.21680948
• SMILES: c1(ncnn1CC)CN1CCN(CC(=O)N(C)C)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C14H26N6O/c1-4-20-13(15-12-16-20)10-18-6-5-7-19(9-8-18)11-14(21)17(2)3/h12H,4-11H2,1-3H3
• InChIKey: NVCNEMKXVXGBRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0095332
• LogD (pH = 7.4): -1.322451
• Log P: -0.8885704
• 摩尔折射率: 95.3695 cm^3
• 极化性: 31.814238 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.27
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5