6-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]-2,4-dimethylpyridine-3-carbonitrile

• ChemBase编号: 539427
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c1(c2c(n3nccc3)cc(cc2)OC)nc(c(c(c1)C)C#N)C
• Canonical SMILES: COc1ccc(c(c1)n1cccn1)c1cc(C)c(c(n1)C)C#N
• InChI: InChI=1S/C18H16N4O/c1-12-9-17(21-13(2)16(12)11-19)15-6-5-14(23-3)10-18(15)22-8-4-7-20-22/h4-10H,1-3H3
• InChIKey: NIKIFYDCVODGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]-2,4-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 6-[4-methoxy-2-(pyrazol-1-yl)phenyl]-2,4-dimethylpyridine-3-carbonitrile
• 别名: 6-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]-2,4-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.217235
• LogD (pH = 7.4): 3.2176783
• Log P: 3.217684
• 摩尔折射率: 88.8445 cm^3
• 极化性: 35.373188 Å^3
• 极化表面积: 63.73 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.09
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 3