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

• ChemBase编号: 643109
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: n1(nc(c(c1C)c1c(O)cccc1)C)c1cncnc1
• Canonical SMILES: Cc1nn(c(c1c1ccccc1O)C)c1cncnc1
• InChI: InChI=1S/C15H14N4O/c1-10-15(13-5-3-4-6-14(13)20)11(2)19(18-10)12-7-16-9-17-8-12/h3-9,20H,1-2H3
• InChIKey: HXPOHFPORONUCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.391228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8094797
• LogD (pH = 7.4): 1.8057569
• Log P: 1.8101455
• 摩尔折射率: 77.9423 cm^3
• 极化性: 30.729118 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.71
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 2