2-amino-4-(2-chloro-4-hydroxyphenyl)-6-(trimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 431668
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: c1(c(nn(c1C)C)C)c1nc(c(c(c2c(cc(cc2)O)Cl)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1Cl)O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H16ClN5O/c1-9-17(10(2)24(3)23-9)16-7-13(14(8-20)18(21)22-16)12-5-4-11(25)6-15(12)19/h4-7,25H,1-3H3,(H2,21,22)
• InChIKey: NMNMYZRTJQORTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7341127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1131108
• LogD (pH = 7.4): 2.9527023
• Log P: 3.1167731
• 摩尔折射率: 109.9673 cm^3
• 极化性: 38.881153 Å^3
• 极化表面积: 100.75 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: 4
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.64
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 2