(1R)-2-{3-[3-(2,5-dimethylpyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}-1-phenylethan-1-ol

• ChemBase编号: 667632
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: n1n(ccc1c1cc(c2nc(ncc2C)C)ccc1)C[C@@H](c1ccccc1)O
• Canonical SMILES: Cc1ncc(c(n1)c1cccc(c1)c1ccn(n1)C[C@@H](c1ccccc1)O)C
• InChI: InChI=1S/C23H22N4O/c1-16-14-24-17(2)25-23(16)20-10-6-9-19(13-20)21-11-12-27(26-21)15-22(28)18-7-4-3-5-8-18/h3-14,22,28H,15H2,1-2H3/t22-/m0/s1
• InChIKey: WGUWMPSDYZZHLH-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2-{3-[3-(2,5-dimethylpyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}-1-phenylethan-1-ol
• IUPAC传统名: (1R)-2-{3-[3-(2,5-dimethylpyrimidin-4-yl)phenyl]pyrazol-1-yl}-1-phenylethanol
• 别名: (1R)-2-{3-[3-(2,5-dimethyl-4-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 13.961032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5787854
• LogD (pH = 7.4): 4.5799823
• Log P: 4.5799975
• 摩尔折射率: 121.3948 cm^3
• 极化性: 44.68227 Å^3
• 极化表面积: 63.83 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: 1
• Log P: 3.58
• LOG S: -4.96
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5