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

• ChemBase编号: 552327
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c2c(c(nc(c2)c2c(OC)cccc2)N)C#N)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1cc(nc(c1C#N)N)c1ccccc1OC)C
• InChI: InChI=1S/C20H19N5O/c1-4-9-25-12-17(13(2)24-25)15-10-18(23-20(22)16(15)11-21)14-7-5-6-8-19(14)26-3/h4-8,10,12H,1,9H2,2-3H3,(H2,22,23)
• InChIKey: OGBPGKXOUZHQOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.09669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1898198
• LogD (pH = 7.4): 3.1903048
• Log P: 3.190311
• 摩尔折射率: 113.6578 cm^3
• 极化性: 40.739742 Å^3
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.17
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 5