N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 659674
• 分子式: C11H17N7O2
• 平均质量: 279.29838
• 单一同位素质量: 279.14437282
• SMILES: n1(nnnc1)CC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1cnnn1)Cc1cnn(c1)C
• InChI: InChI=1S/C11H17N7O2/c1-16-6-10(5-13-16)7-17(3-4-20-2)11(19)8-18-9-12-14-15-18/h5-6,9H,3-4,7-8H2,1-2H3
• InChIKey: IAVXFQDWLQBSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(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): -1.4236183
• LogD (pH = 7.4): -1.4235388
• Log P: -1.4235379
• 摩尔折射率: 95.7943 cm^3
• 极化性: 26.636549 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.07
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7