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

• ChemBase编号: 764089
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2nc(c(c(c3cn(nc3)C(C)C)c2)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1nc(N)c(c(c1)c1cnn(c1)C(C)C)C#N)C
• InChI: InChI=1S/C19H23N7/c1-5-6-25-11-17(13(4)24-25)18-7-15(16(8-20)19(21)23-18)14-9-22-26(10-14)12(2)3/h7,9-12H,5-6H2,1-4H3,(H2,21,23)
• InChIKey: LYAJNGKJESNPKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.065702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6969013
• LogD (pH = 7.4): 2.6973007
• Log P: 2.697306
• 摩尔折射率: 125.3753 cm^3
• 极化性: 40.607613 Å^3
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.85
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 5