2-amino-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 590139
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c2c(c(nc(c2)c2ccc(cc2)OC)N)C#N)c(nn(c1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1C)CC)c1ccc(cc1)OC
• InChI: InChI=1S/C19H19N5O/c1-4-24-11-17(12(2)23-24)15-9-18(22-19(21)16(15)10-20)13-5-7-14(25-3)8-6-13/h5-9,11H,4H2,1-3H3,(H2,21,22)
• InChIKey: KYYSKPLPFSORPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.186148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8150318
• LogD (pH = 7.4): 2.8158586
• Log P: 2.815869
• 摩尔折射率: 109.2437 cm^3
• 极化性: 39.037846 Å^3
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.95
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 4