2-amino-6-(4-ethylphenyl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 553184
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c2c(c(nc(c2)c2ccc(cc2)CC)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1cc(nc(c1C#N)N)c1ccc(cc1)CC)C
• InChI: InChI=1S/C20H21N5O/c1-3-14-4-6-15(7-5-14)19-10-16(17(11-21)20(22)23-19)18-12-25(8-9-26)24-13(18)2/h4-7,10,12,26H,3,8-9H2,1-2H3,(H2,22,23)
• InChIKey: KUBLYYZFEDPPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-ethylphenyl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-ethylphenyl)-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-ethylphenyl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.400471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8838446
• LogD (pH = 7.4): 2.8846107
• Log P: 2.8846204
• 摩尔折射率: 113.9664 cm^3
• 极化性: 40.74584 Å^3
• 极化表面积: 100.75 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: 2
• Log P: 3.6
• LOG S: -5.07
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 5