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

• ChemBase编号: 659310
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c1(c2c(c(nc(c3c([nH]nc3C)C)c2)N)C#N)c(n[nH]c1)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]nc1c1ccccc1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C20H17N7/c1-11-18(12(2)26-25-11)17-8-14(15(9-21)20(22)24-17)16-10-23-27-19(16)13-6-4-3-5-7-13/h3-8,10H,1-2H3,(H2,22,24)(H,23,27)(H,25,26)
• InChIKey: YTWPUCHIISYSRS-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-(3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(3-phenyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: 3.59
• LOG S: -5.12
• 极化表面积: 120.06 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.105485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0282729
• LogD (pH = 7.4): 3.0298572
• Log P: 3.0298774
• 摩尔折射率: 106.4172 cm^3
• 极化性: 42.502274 Å^3
• 极化表面积: 120.06 Å^2
• 可自由旋转的化学键: 3