2,5-dimethyl-3-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyrazine

• ChemBase编号: 485134
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: c1(c(n2nccc2)cc(cc1)C)c1nc(cnc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1nc(C)cnc1C
• InChI: InChI=1S/C16H16N4/c1-11-5-6-14(15(9-11)20-8-4-7-18-20)16-13(3)17-10-12(2)19-16/h4-10H,1-3H3
• InChIKey: KPFMSKPKTYZZQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4328766
• LogD (pH = 7.4): 2.432956
• Log P: 2.432957
• 摩尔折射率: 79.0943 cm^3
• 极化性: 31.93001 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.95
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2