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

• ChemBase编号: 634006
• 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)c2cc(O)ccc2)N)C#N)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)c1cc(nc(c1C#N)N)c1cccc(c1)O)C
• InChI: InChI=1S/C20H19N5O/c1-4-8-25-13(3)19(12(2)24-25)16-10-18(23-20(22)17(16)11-21)14-6-5-7-15(26)9-14/h4-7,9-10,26H,1,8H2,2-3H3,(H2,22,23)
• InChIKey: OZGYCUIKUSWQQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3396435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2423391
• LogD (pH = 7.4): 3.239027
• Log P: 3.2439783
• 摩尔折射率: 114.3252 cm^3
• 极化性: 40.57855 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: 3.78
• LOG S: -4.63
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4