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

• ChemBase编号: 765160
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: c1(c2nc(c(c(c2C)c2cc(C=C)ccc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccc(c1)C=C)C)c1cnn(c1)C
• InChI: InChI=1S/C19H17N5/c1-4-13-6-5-7-14(8-13)17-12(2)18(15-10-22-24(3)11-15)23-19(21)16(17)9-20/h4-8,10-11H,1H2,2-3H3,(H2,21,23)
• InChIKey: NBDXZAMBDRTGMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7348757
• LogD (pH = 7.4): 3.735478
• Log P: 3.7354858
• 摩尔折射率: 108.1679 cm^3
• 极化性: 38.258095 Å^3

Provided by Chembridge

• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.93