2-amino-6-(4-hydroxy-2-methylphenyl)-4-[1-(propan-2-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 395751
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c2c(c(nc(c2)c2c(cc(cc2)O)C)N)C#N)cn(nc1)C(C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C(C)C)c1ccc(cc1C)O
• InChI: InChI=1S/C19H19N5O/c1-11(2)24-10-13(9-22-24)16-7-18(23-19(21)17(16)8-20)15-5-4-14(25)6-12(15)3/h4-7,9-11,25H,1-3H3,(H2,21,23)
• InChIKey: VZWVTOYPBUUXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxy-2-methylphenyl)-4-[1-(propan-2-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxy-2-methylphenyl)-4-(1-isopropylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxy-2-methylphenyl)-4-(1-isopropyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.115011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.468214
• LogD (pH = 7.4): 3.4603574
• Log P: 3.4686012
• 摩尔折射率: 109.6299 cm^3
• 极化性: 38.96575 Å^3
• 极化表面积: 100.75 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: 2
• Log P: 3.34
• LOG S: -4.17
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3