2-methoxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 748887
• 分子式: C11H19N3O3
• 平均质量: 241.28686
• 单一同位素质量: 241.14264148
• SMILES: c1(cn(nc1)C)CN(C(=O)COC)CCOC
• Canonical SMILES: COCCN(C(=O)COC)Cc1cnn(c1)C
• InChI: InChI=1S/C11H19N3O3/c1-13-7-10(6-12-13)8-14(4-5-16-2)11(15)9-17-3/h6-7H,4-5,8-9H2,1-3H3
• InChIKey: KRJKJZFZQPFXSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-methoxy-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-methoxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.770636
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6517804
• LogD (pH = 7.4): -0.6517011
• Log P: -0.6517001
• 摩尔折射率: 75.2722 cm^3
• 极化性: 24.4329 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -1.91
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7