methyl 5-methyl-1-(pyrimidin-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 121033
• 分子式: C10H10N4O2
• 平均质量: 218.212
• 单一同位素质量: 218.08037558
• SMILES: n1(c(c(cn1)C(=O)OC)C)c1ncccn1
• Canonical SMILES: COC(=O)c1cnn(c1C)c1ncccn1
• InChI: InChI=1S/C10H10N4O2/c1-7-8(9(15)16-2)6-13-14(7)10-11-4-3-5-12-10/h3-6H,1-2H3
• InChIKey: QDBILUUWRAEARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-1-(pyrimidin-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: methyl 5-methyl-1-(pyrimidin-2-yl)pyrazole-4-carboxylate
• 别名: methyl 5-methyl-1-(pyrimidin-2-yl)-1H-pyrazole-4-carboxylate

登记号

• PubChem SID: 162215386
• PubChem CID: 60174769

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0173723
• LogD (pH = 7.4): 1.0173782
• Log P: 1.0173783
• 摩尔折射率: 58.205 cm^3
• 极化性: 21.208447 Å^3
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true