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

• ChemBase编号: 364130
• 分子式: C22H21N7
• 平均质量: 383.44904
• 单一同位素质量: 383.18584371
• SMILES: c1(c2n(cnc2c2ccccc2)C(CCn2nccc2)C)c2n(nc1)cccn2
• Canonical SMILES: CC(n1cnc(c1c1cnn2c1nccc2)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C22H21N7/c1-17(9-14-27-12-6-11-25-27)28-16-24-20(18-7-3-2-4-8-18)21(28)19-15-26-29-13-5-10-23-22(19)29/h2-8,10-13,15-17H,9,14H2,1H3
• InChIKey: GFGRNAFSVJWXPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole
• IUPAC传统名: 4-phenyl-1-[4-(pyrazol-1-yl)butan-2-yl]-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazole
• 别名: 3-{1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-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): 2.9835556
• LogD (pH = 7.4): 3.0634546
• Log P: 3.0645964
• 摩尔折射率: 133.6796 cm^3
• 极化性: 44.760403 Å^3
• 极化表面积: 65.83 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: 0
• Log P: 3.1
• LOG S: -4.64
• 极化表面积: 65.83 Å^2
• 可自由旋转的化学键: 6