2-amino-4-(1-methyl-1H-pyrazol-4-yl)-6-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 535022
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: n1(ncc(c1)c1nc(c(c(c2cn(nc2)C)c1)C#N)N)c1c(C)cccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H17N7/c1-13-5-3-4-6-19(13)27-12-15(10-24-27)18-7-16(14-9-23-26(2)11-14)17(8-21)20(22)25-18/h3-7,9-12H,1-2H3,(H2,22,25)
• InChIKey: OMGAYJQZOOAMAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-methyl-1H-pyrazol-4-yl)-6-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-[1-(2-methylphenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-4-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.072166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0844805
• LogD (pH = 7.4): 3.0846007
• Log P: 3.084602
• 摩尔折射率: 116.8433 cm^3
• 极化性: 41.791897 Å^3
• 极化表面积: 98.34 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: 1
• Log P: 3.33
• LOG S: -4.9
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 3