2-amino-6-(4-hydroxyphenyl)-5-methyl-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 385550
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)O)N)C#N)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1c(C#N)c(N)nc(c1C)c1ccc(cc1)O
• InChI: InChI=1S/C19H17N5O/c1-3-8-24-11-14(10-22-24)17-12(2)18(23-19(21)16(17)9-20)13-4-6-15(25)7-5-13/h3-7,10-11,25H,1,8H2,2H3,(H2,21,23)
• InChIKey: AXECIXFBPUIWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxyphenyl)-5-methyl-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxyphenyl)-5-methyl-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 4-(1-allyl-1H-pyrazol-4-yl)-2-amino-6-(4-hydroxyphenyl)-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.01483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.425377
• LogD (pH = 7.4): 3.416104
• Log P: 3.4264681
• 摩尔折射率: 109.6252 cm^3
• 极化性: 38.813164 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.11
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4