2-amino-4-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 862509
• 分子式: C21H16N6
• 平均质量: 352.39194
• 单一同位素质量: 352.14364454
• SMILES: c1(c2c(c(nc(c2)c2cnccc2)N)C#N)c(nn(c1)C)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1c1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C21H16N6/c1-27-13-18(20(26-27)14-6-3-2-4-7-14)16-10-19(15-8-5-9-24-12-15)25-21(23)17(16)11-22/h2-10,12-13H,1H3,(H2,23,25)
• InChIKey: FYMQCRIOCOPTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-methyl-3-phenylpyrazol-4-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.103855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2779899
• LogD (pH = 7.4): 3.3004694
• Log P: 3.3007655
• 摩尔折射率: 116.0477 cm^3
• 极化性: 43.084873 Å^3
• 极化表面积: 93.41 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: 2.93
• LOG S: -4.54
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 3