2-amino-4-(3-ethyl-1H-pyrazol-5-yl)-6-(4-hydroxy-2-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 759611
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c(c2[nH]nc(c2)CC)cc(nc1N)c1c(cc(cc1)O)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]nc(c1)CC)c1ccc(cc1C)O
• InChI: InChI=1S/C18H17N5O/c1-3-11-7-17(23-22-11)14-8-16(21-18(20)15(14)9-19)13-5-4-12(24)6-10(13)2/h4-8,24H,3H2,1-2H3,(H2,20,21)(H,22,23)
• InChIKey: BBJIAOCBYOBHNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112734
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3220775
• LogD (pH = 7.4): 3.31515
• Log P: 3.3234494
• 摩尔折射率: 94.3424 cm^3
• 极化性: 37.11144 Å^3
• 极化表面积: 111.61 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: 4
• 质子供体: 3
• Log P: 3.55
• LOG S: -4.25
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 3