2-amino-4-[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 830562
• 分子式: C18H14ClN7O
• 平均质量: 379.80306
• 单一同位素质量: 379.09483578
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)c1c(c(nc(c1)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(Cl)n(nc1c1noc(c1)C)C)c1ccc[nH]1
• InChI: InChI=1S/C18H14ClN7O/c1-9-6-14(25-27-9)16-15(17(19)26(2)24-16)10-7-13(12-4-3-5-22-12)23-18(21)11(10)8-20/h3-7,22H,1-2H3,(H2,21,23)
• InChIKey: XCLYJIJRZCJCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-6-(1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.420721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7872887
• LogD (pH = 7.4): 2.787335
• Log P: 2.7873356
• 摩尔折射率: 113.8665 cm^3
• 极化性: 41.20592 Å^3
• 极化表面积: 122.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.78
• 极化表面积: 122.34 Å^2
• 可自由旋转的化学键: 3