5-ethyl-2-methyl-4-[3-(1H-pyrazol-1-yl)phenyl]pyrimidine

• ChemBase编号: 402827
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: n1(nccc1)c1cc(c2nc(ncc2CC)C)ccc1
• Canonical SMILES: CCc1cnc(nc1c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C16H16N4/c1-3-13-11-17-12(2)19-16(13)14-6-4-7-15(10-14)20-9-5-8-18-20/h4-11H,3H2,1-2H3
• InChIKey: VVISPXVWDJDDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-[3-(1H-pyrazol-1-yl)phenyl]pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-[3-(pyrazol-1-yl)phenyl]pyrimidine
• 别名: 5-ethyl-2-methyl-4-[3-(1H-pyrazol-1-yl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5120823
• LogD (pH = 7.4): 3.5131257
• Log P: 3.513139
• 摩尔折射率: 80.1148 cm^3
• 极化性: 32.00851 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.48
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3