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

• ChemBase编号: 488360
• 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(ccc2)C)N)C#N)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1cc(nc(c1C#N)N)c1cccc(c1)C)C
• InChI: InChI=1S/C20H21N5O/c1-12-5-4-6-15(9-12)18-10-16(17(11-21)20(22)23-18)19-13(2)24-25(7-8-26)14(19)3/h4-6,9-10,26H,7-8H2,1-3H3,(H2,22,23)
• InChIKey: QBGUWPPOEDWPOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6379254
• LogD (pH = 7.4): 2.639592
• Log P: 2.6396132
• 摩尔折射率: 114.5151 cm^3
• 极化性: 40.665085 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