2,3-difluoro-5-[4-(2-hydroxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]phenol

• ChemBase编号: 745863
• 分子式: C17H14F2N2O2
• 平均质量: 316.3020664
• 单一同位素质量: 316.10233414
• SMILES: n1(nc(c(c1C)c1c(O)cccc1)C)c1cc(c(c(c1)O)F)F
• Canonical SMILES: Cc1nn(c(c1c1ccccc1O)C)c1cc(O)c(c(c1)F)F
• InChI: InChI=1S/C17H14F2N2O2/c1-9-16(12-5-3-4-6-14(12)22)10(2)21(20-9)11-7-13(18)17(19)15(23)8-11/h3-8,22-23H,1-2H3
• InChIKey: GHYNPRZSMYVHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-difluoro-5-[4-(2-hydroxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]phenol
• IUPAC传统名: 2,3-difluoro-5-[4-(2-hydroxyphenyl)-3,5-dimethylpyrazol-1-yl]phenol
• 别名: 2,3-difluoro-5-[4-(2-hydroxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.554978
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7111015
• LogD (pH = 7.4): 3.4857461
• Log P: 3.7154944
• 摩尔折射率: 83.6917 cm^3
• 极化性: 32.401318 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.37
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2