2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methyl-6-(4-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 778573
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)C)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1c(C#N)c(N)nc(c1C)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H21N5O/c1-12-4-6-15(7-5-12)19-13(2)18(16(10-21)20(22)23-19)17-11-25(8-9-26)24-14(17)3/h4-7,11,26H,8-9H2,1-3H3,(H2,22,23)
• InChIKey: LZNLXQVWZVMBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methyl-6-(4-methylphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-5-methyl-6-(4-methylphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methyl-6-(4-methylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.400541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.952277
• LogD (pH = 7.4): 2.953458
• Log P: 2.953473
• 摩尔折射率: 114.4066 cm^3
• 极化性: 40.665375 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: 3.53
• LOG S: -5.01
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4