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

• ChemBase编号: 395056
• 分子式: C17H14ClN5O
• 平均质量: 339.77896
• 单一同位素质量: 339.08868777
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)O)Cl)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)Cl)O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H14ClN5O/c1-8-16(9(2)23-22-8)14-6-11(12(7-19)17(20)21-14)10-3-4-15(24)13(18)5-10/h3-6,24H,1-2H3,(H2,20,21)(H,22,23)
• InChIKey: QBZQKQLFZBGIBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.805158
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9706602
• LogD (pH = 7.4): 2.3119524
• Log P: 2.993097
• 摩尔折射率: 94.7513 cm^3
• 极化性: 37.12595 Å^3
• 极化表面积: 111.61 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: 3
• Log P: 3.59
• LOG S: -4.43
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 2