6-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)pyrimidin-4-ol

• ChemBase编号: 314135
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1c(c(n(c1)CCc1cc(ncn1)O)CCn1nc(cc1C)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCc1n(cnc1c1ccccc1)CCc1ncnc(c1)O
• InChI: InChI=1S/C22H24N6O/c1-16-12-17(2)28(26-16)11-9-20-22(18-6-4-3-5-7-18)25-15-27(20)10-8-19-13-21(29)24-14-23-19/h3-7,12-15H,8-11H2,1-2H3,(H,23,24,29)
• InChIKey: XSIIOSSOEGKVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)pyrimidin-4-ol
• IUPAC传统名: 6-(2-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylimidazol-1-yl}ethyl)pyrimidin-4-ol
• 别名: 6-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.42003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4388764
• LogD (pH = 7.4): 2.9675126
• Log P: 2.9850926
• 摩尔折射率: 124.4223 cm^3
• 极化性: 43.478798 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.23
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7