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

• ChemBase编号: 631349
• 分子式: C18H15F2N5O
• 平均质量: 355.3414064
• 单一同位素质量: 355.12446657
• SMILES: c1(c2c(c(nc(c2)c2cc(cc(c2)F)F)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1cc(nc(c1C#N)N)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C18H15F2N5O/c1-10-16(9-25(24-10)2-3-26)14-7-17(23-18(22)15(14)8-21)11-4-12(19)6-13(20)5-11/h4-7,9,26H,2-3H2,1H3,(H2,22,23)
• InChIKey: SAIPJZPJJMITGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2114177
• LogD (pH = 7.4): 2.2120266
• Log P: 2.2120342
• 摩尔折射率: 104.757 cm^3
• 极化性: 36.414494 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: 2.69
• LOG S: -4.35
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4