ethyl 7-methyl-2-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase编号: 88566
• 分子式: C14H13N3O2S
• 平均质量: 287.33692
• 单一同位素质量: 287.07284767
• SMILES: s1cccc1c1nn2c(c(cnc2c1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cnc2n(c1C)nc(c2)c1cccs1
• InChI: InChI=1S/C14H13N3O2S/c1-3-19-14(18)10-8-15-13-7-11(12-5-4-6-20-12)16-17(13)9(10)2/h4-8H,3H2,1-2H3
• InChIKey: CBRIFKWJWUKPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-methyl-2-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 7-methyl-2-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
• 别名: Ethyl 7-methyl-2-(thien-2-yl)pyrazolo[1,5-a]-pyrimidine-6-carboxylate

登记号

• MDL号: MFCD00067907
• PubChem SID: 162075492
• PubChem CID: 2736452

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0230339
• LogD (pH = 7.4): 3.0230424
• Log P: 3.0230427
• 摩尔折射率: 87.3513 cm^3
• 极化性: 30.04009 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true