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

• ChemBase编号: 827437
• 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)c2cc(c(cc2)C)C)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1cc(nc(c1C#N)N)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H21N5O/c1-12-4-5-15(8-13(12)2)19-9-16(17(10-21)20(22)23-19)18-11-25(6-7-26)24-14(18)3/h4-5,8-9,11,26H,6-7H2,1-3H3,(H2,22,23)
• InChIKey: FHUXZVJJSMAANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,4-dimethylphenyl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,4-dimethylphenyl)-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,4-dimethylphenyl)-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): 2.9526932
• LogD (pH = 7.4): 2.9534633
• Log P: 2.953473
• 摩尔折射率: 114.4066 cm^3
• 极化性: 40.666245 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: 3.53
• LOG S: -5.01
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4