ethyl 7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase编号: 88561
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: n1c(c2ccccc2)cc2n1c(c(cn2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cnc2n(c1C)nc(c2)c1ccccc1
• InChI: InChI=1S/C16H15N3O2/c1-3-21-16(20)13-10-17-15-9-14(18-19(15)11(13)2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
• InChIKey: HYVGAWWZBFHDLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
• 别名: Ethyl 7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD00067906
• PubChem SID: 162075487
• PubChem CID: 708026

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2458544
• LogD (pH = 7.4): 3.245894
• Log P: 3.2458944
• 摩尔折射率: 90.4614 cm^3
• 极化性: 31.367886 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