N-[2-(diethylamino)ethyl]-N-ethyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 742262
• 分子式: C16H33N7O
• 平均质量: 339.47952
• 单一同位素质量: 339.27465871
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnnc1CN(C(C)C)C)CCN(CC)CC
• InChI: InChI=1S/C16H33N7O/c1-7-21(8-2)10-11-22(9-3)16(24)13-23-15(17-18-19-23)12-20(6)14(4)5/h14H,7-13H2,1-6H3
• InChIKey: QGLZNFQDPHNNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.9142895
• LogD (pH = 7.4): -1.3253776
• Log P: 0.3481191
• 摩尔折射率: 110.5368 cm^3
• 极化性: 37.28304 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: 1.77
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6