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

• ChemBase编号: 755882
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: n1c(c(cnc1C)CC)c1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: CCc1cnc(nc1c1ccc(cc1)c1ccn[nH]1)C
• InChI: InChI=1S/C16H16N4/c1-3-12-10-17-11(2)19-16(12)14-6-4-13(5-7-14)15-8-9-18-20-15/h4-10H,3H2,1-2H3,(H,18,20)
• InChIKey: BGWCZNFXDGJWQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.928599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.357356
• LogD (pH = 7.4): 3.3585305
• Log P: 3.3585582
• 摩尔折射率: 80.4542 cm^3
• 极化性: 32.71695 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: 2.76
• LOG S: -3.48
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3