{2-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]phenyl}methanol

• ChemBase编号: 378479
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: n1(ncc(c1)C)c1cc(c2c(CO)cccc2)ncn1
• Canonical SMILES: OCc1ccccc1c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C15H14N4O/c1-11-7-18-19(8-11)15-6-14(16-10-17-15)13-5-3-2-4-12(13)9-20/h2-8,10,20H,9H2,1H3
• InChIKey: QYWSVPRAEQUHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]phenyl}methanol
• IUPAC传统名: {2-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]phenyl}methanol
• 别名: {2-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.083766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5051315
• LogD (pH = 7.4): 2.5091078
• Log P: 2.5091588
• 摩尔折射率: 78.0188 cm^3
• 极化性: 30.12531 Å^3
• 极化表面积: 63.83 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: 1
• Log P: 1.75
• LOG S: -2.64
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3