5-methyl-3-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]methyl}-1,2-oxazole

• ChemBase编号: 549380
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: c1(c2n(nc1)cccn2)c1cc(c2nn(cc2)Cc2noc(c2)C)ccc1
• Canonical SMILES: Cc1onc(c1)Cn1ccc(n1)c1cccc(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C20H16N6O/c1-14-10-17(24-27-14)13-25-9-6-19(23-25)16-5-2-4-15(11-16)18-12-22-26-8-3-7-21-20(18)26/h2-12H,13H2,1H3
• InChIKey: QCAHEFPTORRWRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 5-methyl-3-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)pyrazol-1-yl]methyl}-1,2-oxazole
• 别名: 3-(3-{1-[(5-methyl-3-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)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): 3.1310627
• LogD (pH = 7.4): 3.1311839
• Log P: 3.1311855
• 摩尔折射率: 123.2595 cm^3
• 极化性: 40.20762 Å^3
• 极化表面积: 74.04 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: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.43
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 4