2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[1-(propan-2-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 500570
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c1(c2nc(c(c(c3cn(nc3)C(C)C)c2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C(C)C)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H19N7/c1-9(2)24-8-12(7-20-24)13-5-15(21-17(19)14(13)6-18)16-10(3)22-23-11(16)4/h5,7-9H,1-4H3,(H2,19,21)(H,22,23)
• InChIKey: MBZSEBBRURFGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[1-(propan-2-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(1-isopropylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(1-isopropyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.345589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8922906
• LogD (pH = 7.4): 1.8938409
• Log P: 1.8938607
• 摩尔折射率: 106.0364 cm^3
• 极化性: 36.917717 Å^3
• 极化表面积: 109.2 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: 2
• Log P: 2.87
• LOG S: -4.26
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 3