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

• ChemBase编号: 687330
• 分子式: C17H14ClN5O
• 平均质量: 339.77896
• 单一同位素质量: 339.08868777
• SMILES: c1(c2nc(c(c(c2C)c2c(cc(cc2)O)Cl)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1Cl)O)C)c1cnn(c1)C
• InChI: InChI=1S/C17H14ClN5O/c1-9-15(12-4-3-11(24)5-14(12)18)13(6-19)17(20)22-16(9)10-7-21-23(2)8-10/h3-5,7-8,24H,1-2H3,(H2,20,22)
• InChIKey: WSHVJHUTYYHTEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7488413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2964582
• LogD (pH = 7.4): 3.1397667
• Log P: 3.299263
• 摩尔折射率: 105.2673 cm^3
• 极化性: 37.119686 Å^3
• 极化表面积: 100.75 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: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.15
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 2