2-amino-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 722945
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: c1(c2nc(c(c(c3cc(c(c(c3)OC)O)Cl)c2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(Cl)c(c(c1)OC)O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H16ClN5O2/c1-8-16(9(2)24-23-8)14-6-11(12(7-20)18(21)22-14)10-4-13(19)17(25)15(5-10)26-3/h4-6,25H,1-3H3,(H2,21,22)(H,23,24)
• InChIKey: FUIAXJSHAAZPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 7.392836
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.828366
• LogD (pH = 7.4): 2.534267
• Log P: 2.8354259
• 摩尔折射率: 101.2145 cm^3
• 极化性: 39.646267 Å^3
• 极化表面积: 120.84 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: 5
• 质子供体: 3
• Log P: 3.38
• LOG S: -5.05
• 极化表面积: 120.84 Å^2
• 可自由旋转的化学键: 3