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

• ChemBase编号: 547236
• 分子式: C20H16N6
• 平均质量: 340.38124
• 单一同位素质量: 340.14364454
• SMILES: c1(c2c(c(nc(c2)c2[nH]ccc2)N)C#N)c(nn(c1)C)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1c1ccccc1)C)c1[nH]ccc1
• InChI: InChI=1S/C20H16N6/c1-26-12-16(19(25-26)13-6-3-2-4-7-13)14-10-18(17-8-5-9-23-17)24-20(22)15(14)11-21/h2-10,12,23H,1H3,(H2,22,24)
• InChIKey: IMSHIUREAFOIQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.518142
• LogD (pH = 7.4): 3.5183208
• Log P: 3.5183232
• 摩尔折射率: 112.8409 cm^3
• 极化性: 41.676346 Å^3
• 极化表面积: 96.31 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.42
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3