2,5-dimethyl-3-{3-[1-(2-methylprop-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyrazine

• ChemBase编号: 504986
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: n1n(ccc1c1cc(c2nc(cnc2C)C)ccc1)CC(=C)C
• Canonical SMILES: CC(=C)Cn1ccc(n1)c1cccc(c1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H20N4/c1-13(2)12-23-9-8-18(22-23)16-6-5-7-17(10-16)19-15(4)20-11-14(3)21-19/h5-11H,1,12H2,2-4H3
• InChIKey: SSDWAEZEFLEDAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2691324
• LogD (pH = 7.4): 3.269262
• Log P: 3.2692637
• 摩尔折射率: 102.8037 cm^3
• 极化性: 38.036446 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.72
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4