6-[2-(3,4-dimethylphenoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase编号: 770084
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c12n(ncc2C#N)cc(cn1)CCOc1cc(c(cc1)C)C
• Canonical SMILES: N#Cc1cnn2c1ncc(c2)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H16N4O/c1-12-3-4-16(7-13(12)2)22-6-5-14-9-19-17-15(8-18)10-20-21(17)11-14/h3-4,7,9-11H,5-6H2,1-2H3
• InChIKey: DFFZEOWGXSEEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3,4-dimethylphenoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC传统名: 6-[2-(3,4-dimethylphenoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• 别名: 6-[2-(3,4-dimethylphenoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3913717
• LogD (pH = 7.4): 3.3913746
• Log P: 3.3913746
• 摩尔折射率: 95.4084 cm^3
• 极化性: 31.627773 Å^3
• 极化表面积: 63.21 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.59
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 4