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

• ChemBase编号: 432326
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(c2nc(c(c(c2)c2cc(O)ccc2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H15N5O/c1-9-16(10(2)22-21-9)15-7-13(14(8-18)17(19)20-15)11-4-3-5-12(23)6-11/h3-7,23H,1-2H3,(H2,19,20)(H,21,22)
• InChIKey: YKOPVCKSDHDJGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.368709
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3874207
• LogD (pH = 7.4): 2.384418
• Log P: 2.3890524
• 摩尔折射率: 89.9465 cm^3
• 极化性: 35.276615 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: 3.1
• LOG S: -3.76
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 2