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

• ChemBase编号: 461674
• 分子式: C21H16N6
• 平均质量: 352.39194
• 单一同位素质量: 352.14364454
• SMILES: n1(ncc(c1)c1nc(c(c(c1)c1cnccc1)C#N)N)c1c(C)cccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H16N6/c1-14-5-2-3-7-20(14)27-13-16(12-25-27)19-9-17(15-6-4-8-24-11-15)18(10-22)21(23)26-19/h2-9,11-13H,1H3,(H2,23,26)
• InChIKey: ODGWCWWIIRBNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-4-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-[1-(2-methylphenyl)pyrazol-4-yl]-4-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6'-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.123936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3954234
• LogD (pH = 7.4): 3.4384851
• Log P: 3.4390697
• 摩尔折射率: 105.783 cm^3
• 极化性: 42.368423 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: 3.89
• LOG S: -5.36
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 3