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

• ChemBase编号: 392202
• 分子式: C19H17F2N5O
• 平均质量: 369.3679864
• 单一同位素质量: 369.14011663
• SMILES: c1(c2c(c(nc(c3c(F)cccc3F)c2)N)C#N)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1cc(nc(c1C#N)N)c1c(F)cccc1F)C
• InChI: InChI=1S/C19H17F2N5O/c1-10-17(11(2)26(25-10)6-7-27)12-8-16(24-19(23)13(12)9-22)18-14(20)4-3-5-15(18)21/h3-5,8,27H,6-7H2,1-2H3,(H2,23,24)
• InChIKey: IESKOQNQLBNMLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4102185
• LogD (pH = 7.4): 2.4115782
• Log P: 2.4115956
• 摩尔折射率: 109.9067 cm^3
• 极化性: 38.182884 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: 4.11
• LOG S: -5.67
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4