5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-4-phenyl-1H-imidazole

• ChemBase编号: 743769
• 分子式: C17H15N5
• 平均质量: 289.3345
• 单一同位素质量: 289.13274551
• SMILES: c12c(c3c(nc[nH]3)c3ccccc3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C17H15N5/c1-11-8-12(2)22-17(21-11)14(9-20-22)16-15(18-10-19-16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,19)
• InChIKey: CXGBTHUYZILJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-4-phenyl-1H-imidazole
• IUPAC传统名: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5-phenyl-3H-imidazole
• 别名: 5,7-dimethyl-3-(4-phenyl-1H-imidazol-5-yl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 11.865556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.348587
• LogD (pH = 7.4): 2.463982
• Log P: 2.4657362
• 摩尔折射率: 96.2475 cm^3
• 极化性: 34.70747 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.9
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2