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

• ChemBase编号: 769312
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c2c(c(nc(c2)c2c(C)cccc2)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1cc(nc(c1C#N)N)c1ccccc1C)C
• InChI: InChI=1S/C19H19N5O/c1-12-5-3-4-6-14(12)18-9-15(16(10-20)19(21)22-18)17-11-24(7-8-25)23-13(17)2/h3-6,9,11,25H,7-8H2,1-2H3,(H2,21,22)
• InChIKey: LGJUMMIYUBBDKH-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]-6-(2-methylphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-6-(2-methylphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-6-(2-methylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.400469
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4394307
• LogD (pH = 7.4): 2.440044
• Log P: 2.4400518
• 摩尔折射率: 109.3654 cm^3
• 极化性: 38.901306 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: 3.07
• LOG S: -4.52
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4