(2R)-2-phenyl-2-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)ethan-1-ol

• ChemBase编号: 758207
• 分子式: C23H19N5O
• 平均质量: 381.42986
• 单一同位素质量: 381.15896025
• SMILES: c1(c2n(cnc2c2ccccc2)[C@H](c2ccccc2)CO)c2n(nc1)cccn2
• Canonical SMILES: OC[C@H](n1cnc(c1c1cnn2c1nccc2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H19N5O/c29-15-20(17-8-3-1-4-9-17)27-16-25-21(18-10-5-2-6-11-18)22(27)19-14-26-28-13-7-12-24-23(19)28/h1-14,16,20,29H,15H2/t20-/m0/s1
• InChIKey: MGMYJGNDROPWJY-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-phenyl-2-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)ethan-1-ol
• IUPAC传统名: (2R)-2-phenyl-2-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazol-1-yl)ethanol
• 别名: (2R)-2-phenyl-2-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-yl-1H-imidazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 14.901657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3802776
• LogD (pH = 7.4): 3.4516118
• Log P: 3.452619
• 摩尔折射率: 121.9781 cm^3
• 极化性: 44.991165 Å^3
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.62
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 5