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

• ChemBase编号: 835879
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c2c(c(nc(c3c[nH]c4c3cccc4)c2)N)C#N)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1cc(nc(c1C#N)N)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H20N6O/c1-12-20(13(2)27(26-12)7-8-28)15-9-19(25-21(23)16(15)10-22)17-11-24-18-6-4-3-5-14(17)18/h3-6,9,11,24,28H,7-8H2,1-2H3,(H2,23,25)
• InChIKey: RDWHBUSSPRIYSD-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-(1H-indol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]-6-(1H-indol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-6-(1H-indol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.7163315
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2234645
• LogD (pH = 7.4): 2.2249348
• Log P: 2.2249537
• 摩尔折射率: 120.5604 cm^3
• 极化性: 44.141586 Å^3
• 极化表面积: 116.54 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: 3
• Log P: 2.99
• LOG S: -4.73
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4