2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-(3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 618485
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c1(c2c(c(nc(c3cn(nc3)C)c2C)N)C#N)c(n[nH]c1)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c[nH]nc1c1ccccc1)C)c1cnn(c1)C
• InChI: InChI=1S/C20H17N7/c1-12-17(16-10-23-26-19(16)13-6-4-3-5-7-13)15(8-21)20(22)25-18(12)14-9-24-27(2)11-14/h3-7,9-11H,1-2H3,(H2,22,25)(H,23,26)
• InChIKey: HAOKSZROPWGHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-(3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-6-(1-methylpyrazol-4-yl)-4-(3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-(3-phenyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.500347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3358297
• LogD (pH = 7.4): 3.3360405
• Log P: 3.3360434
• 摩尔折射率: 116.9332 cm^3
• 极化性: 42.502766 Å^3
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.6
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 3