N-[2-(2-ethoxyphenoxy)ethyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 703739
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)c1cnn2c1ncc(c2)C)C
• InChI: InChI=1S/C19H22N4O3/c1-4-25-16-7-5-6-8-17(16)26-10-9-22(3)19(24)15-12-21-23-13-14(2)11-20-18(15)23/h5-8,11-13H,4,9-10H2,1-3H3
• InChIKey: BCVYDEASQDUJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenoxy)ethyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(2-ethoxyphenoxy)ethyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(2-ethoxyphenoxy)ethyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3075695
• LogD (pH = 7.4): 2.3075726
• Log P: 2.3075728
• 摩尔折射率: 109.4506 cm^3
• 极化性: 37.16641 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.06
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7