N-(2-methoxyethyl)-N,1-dimethyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 611349
• 分子式: C11H16N4O2
• 平均质量: 236.27034
• 单一同位素质量: 236.12732577
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C11H16N4O2/c1-13-4-5-15-10(13)9(8-12-15)11(16)14(2)6-7-17-3/h4-5,8H,6-7H2,1-3H3
• InChIKey: JKXOMENEHWFMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N,1-dimethyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N,1-dimethylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(2-methoxyethyl)-N,1-dimethyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33635843
• LogD (pH = 7.4): 0.33635864
• Log P: 0.33635864
• 摩尔折射率: 74.5666 cm^3
• 极化性: 23.696634 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.12
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4