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

• ChemBase编号: 377744
• 分子式: C22H21N7
• 平均质量: 383.44904
• 单一同位素质量: 383.18584371
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2cn(nc2)CCC)c2n(nc1)cccn2
• Canonical SMILES: CCCn1ncc(c1)Cn1cnc(c1c1cnn2c1nccc2)c1ccccc1
• InChI: InChI=1S/C22H21N7/c1-2-10-28-15-17(12-25-28)14-27-16-24-20(18-7-4-3-5-8-18)21(27)19-13-26-29-11-6-9-23-22(19)29/h3-9,11-13,15-16H,2,10,14H2,1H3
• InChIKey: CQVRUNGTLVGWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[(1-propyl-1H-pyrazol-4-yl)methyl]-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole
• IUPAC传统名: 4-phenyl-1-[(1-propylpyrazol-4-yl)methyl]-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazole
• 别名: 3-{4-phenyl-1-[(1-propyl-1H-pyrazol-4-yl)methyl]-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): 3.3111417
• LogD (pH = 7.4): 3.389034
• Log P: 3.3901443
• 摩尔折射率: 134.1916 cm^3
• 极化性: 44.758663 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: 3.36
• LOG S: -4.86
• 极化表面积: 65.83 Å^2
• 可自由旋转的化学键: 6