4-[1-hydroxy-2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]phenol

• ChemBase编号: 357612
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n12c(nc(cc1NCC(c1ccc(cc1)O)O)c1ccccc1)cc(n2)C
• Canonical SMILES: Oc1ccc(cc1)C(CNc1cc(nc2n1nc(c2)C)c1ccccc1)O
• InChI: InChI=1S/C21H20N4O2/c1-14-11-21-23-18(15-5-3-2-4-6-15)12-20(25(21)24-14)22-13-19(27)16-7-9-17(26)10-8-16/h2-12,19,22,26-27H,13H2,1H3
• InChIKey: HGRKBPALLYNOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-hydroxy-2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]phenol
• IUPAC传统名: 4-[1-hydroxy-2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]phenol
• 别名: 4-{1-hydroxy-2-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.471605
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1696904
• LogD (pH = 7.4): 3.1664104
• Log P: 3.1700604
• 摩尔折射率: 115.1324 cm^3
• 极化性: 40.74 Å^3
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.18
• LOG S: -3.96
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 5