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

• ChemBase编号: 598280
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: c1(nc(ncc1CC)C)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: CCc1cnc(nc1c1cccc(c1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H16N4/c1-3-12-10-17-11(2)19-16(12)14-6-4-5-13(9-14)15-7-8-18-20-15/h4-10H,3H2,1-2H3,(H,18,20)
• InChIKey: XANQRLSVOICARB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.804245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8688622
• LogD (pH = 7.4): 3.8700287
• Log P: 3.8700438
• 摩尔折射率: 80.2047 cm^3
• 极化性: 32.725513 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.21
• LOG S: -3.87
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3