4-phenyl-1-[1-(1H-pyrazol-1-yl)propan-2-yl]-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole

• ChemBase编号: 491612
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c1(c2n(cnc2c2ccccc2)C(Cn2nccc2)C)c2n(nc1)cccn2
• Canonical SMILES: CC(n1cnc(c1c1cnn2c1nccc2)c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C21H19N7/c1-16(14-26-11-6-10-24-26)27-15-23-19(17-7-3-2-4-8-17)20(27)18-13-25-28-12-5-9-22-21(18)28/h2-13,15-16H,14H2,1H3
• InChIKey: UQSUBFNUMIPQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[1-(1H-pyrazol-1-yl)propan-2-yl]-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole
• IUPAC传统名: 4-phenyl-1-[1-(pyrazol-1-yl)propan-2-yl]-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazole
• 别名: 3-{1-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9254665
• LogD (pH = 7.4): 3.003524
• Log P: 3.0046368
• 摩尔折射率: 128.8142 cm^3
• 极化性: 42.91402 Å^3
• 极化表面积: 65.83 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: 0
• Log P: 2.71
• LOG S: -4.2
• 极化表面积: 65.83 Å^2
• 可自由旋转的化学键: 5