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

• ChemBase编号: 744397
• 分子式: C17H13ClFN5
• 平均质量: 341.7700232
• 单一同位素质量: 341.08435134
• SMILES: c1(c2nc(c(c(c2C)c2c(Cl)cccc2F)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c(F)cccc1Cl)C)c1cnn(c1)C
• InChI: InChI=1S/C17H13ClFN5/c1-9-14(15-12(18)4-3-5-13(15)19)11(6-20)17(21)23-16(9)10-7-22-24(2)8-10/h3-5,7-8H,1-2H3,(H2,21,23)
• InChIKey: ORLPOZOAJXKKPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.958267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7454312
• LogD (pH = 7.4): 3.745529
• Log P: 3.7455304
• 摩尔折射率: 103.5028 cm^3
• 极化性: 36.170357 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.18
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2