1-(2-{3-[1-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrazol-3-yl]phenyl}phenyl)ethan-1-one

• ChemBase编号: 470332
• 分子式: C20H17F3N2O2
• 平均质量: 374.3563896
• 单一同位素质量: 374.12421245
• SMILES: n1n(CC(C(F)(F)F)O)ccc1c1cc(c2c(C(=O)C)cccc2)ccc1
• Canonical SMILES: CC(=O)c1ccccc1c1cccc(c1)c1ccn(n1)CC(C(F)(F)F)O
• InChI: InChI=1S/C20H17F3N2O2/c1-13(26)16-7-2-3-8-17(16)14-5-4-6-15(11-14)18-9-10-25(24-18)12-19(27)20(21,22)23/h2-11,19,27H,12H2,1H3
• InChIKey: DNANFFOMSYKVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[1-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrazol-3-yl]phenyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2-{3-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-3-yl]phenyl}phenyl)ethanone
• 别名: 1-{3'-[1-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrazol-3-yl]-2-biphenylyl}ethanone

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.06
• LOG S: -5.39
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.9637067
• LogD (pH = 7.4): 3.963678
• Log P: 3.9638157
• 摩尔折射率: 106.6772 cm^3
• 极化性: 37.912476 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.902212
• 质子受体: 3
• 质子供体: 1