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

• ChemBase编号: 708334
• 分子式: C19H16F3N5O
• 平均质量: 387.3584496
• 单一同位素质量: 387.13069482
• SMILES: c1(c2c(c(nc(c2)c2cc(c(c(c2)F)F)F)N)C#N)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1cc(nc(c1C#N)N)c1cc(F)c(c(c1)F)F)C
• InChI: InChI=1S/C19H16F3N5O/c1-9-17(10(2)27(26-9)3-4-28)12-7-16(25-19(24)13(12)8-23)11-5-14(20)18(22)15(21)6-11/h5-7,28H,3-4H2,1-2H3,(H2,24,25)
• InChIKey: CSEWIKNDBMPFGO-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-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-6-(3,4,5-trifluorophenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.400146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.552713
• LogD (pH = 7.4): 2.5542777
• Log P: 2.5542974
• 摩尔折射率: 110.1231 cm^3
• 极化性: 37.877422 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: 2.9
• LOG S: -4.77
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4