1-[1-(3,4-difluoro-5-hydroxyphenyl)-1H-pyrazol-3-yl]ethan-1-one

• ChemBase编号: 668210
• 分子式: C11H8F2N2O2
• 平均质量: 238.1902264
• 单一同位素质量: 238.05538395
• SMILES: n1n(c2cc(c(c(c2)O)F)F)ccc1C(=O)C
• Canonical SMILES: CC(=O)c1ccn(n1)c1cc(O)c(c(c1)F)F
• InChI: InChI=1S/C11H8F2N2O2/c1-6(16)9-2-3-15(14-9)7-4-8(12)11(13)10(17)5-7/h2-5,17H,1H3
• InChIKey: PBCCRESMEPPFTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,4-difluoro-5-hydroxyphenyl)-1H-pyrazol-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-(3,4-difluoro-5-hydroxyphenyl)pyrazol-3-yl]ethanone
• 别名: 1-[1-(3,4-difluoro-5-hydroxyphenyl)-1H-pyrazol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 7.14867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9748355
• LogD (pH = 7.4): 1.5460832
• Log P: 1.9844007
• 摩尔折射率: 56.8642 cm^3
• 极化性: 21.222765 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.06
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2