2-chloro-N-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 230943
• 分子式: C12H14ClN5O
• 平均质量: 279.72546
• 单一同位素质量: 279.08868777
• SMILES: n1(c(cc(n1)C)NC(=O)CCl)c1nc(cc(n1)C)C
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C12H14ClN5O/c1-7-4-8(2)15-12(14-7)18-10(5-9(3)17-18)16-11(19)6-13/h4-5H,6H2,1-3H3,(H,16,19)
• InChIKey: QECGHQWJFSBDHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
• 别名: 2-Chloro-N-[2-(4,6-dimethyl-pyrimidin-2-yl)-5-methyl-2H-pyrazol-3-yl]-acetamide

登记号

• MDL号: MFCD02725284
• PubChem SID: 164286853
• PubChem CID: 2369050

理论计算性质

• Acid pKa: 12.6207485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0726768
• LogD (pH = 7.4): 1.0727917
• Log P: 1.0727956
• 摩尔折射率: 73.674 cm^3
• 极化性: 27.029001 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 185 - 187°C
• 疏水性(logP): 1.954

产品相关信息

• 纯度: 95%