2-amino-4-(4-cyanophenyl)-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 404696
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c1)c1ccc(C#N)cc1)C#N)N
• Canonical SMILES: N#Cc1ccc(cc1)c1cc(nc(c1C#N)N)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H18N6/c1-4-26-13(3)19(12(2)25-26)18-9-16(17(11-22)20(23)24-18)15-7-5-14(10-21)6-8-15/h5-9H,4H2,1-3H3,(H2,23,24)
• InChIKey: GURWTKXRZIQIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-cyanophenyl)-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-cyanophenyl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(4-cyanophenyl)-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.171116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0280907
• LogD (pH = 7.4): 3.0291839
• Log P: 3.029198
• 摩尔折射率: 113.6518 cm^3
• 极化性: 40.124966 Å^3
• 极化表面积: 104.31 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: 3.54
• LOG S: -4.99
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 3