2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide

• ChemBase编号: 531931
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(nc(c(c1C)CC(=O)NCc1c2n(nc1)cccn2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H20N6O/c1-14-18(15(2)26(24-14)17-7-4-3-5-8-17)11-19(27)22-12-16-13-23-25-10-6-9-21-20(16)25/h3-10,13H,11-12H2,1-2H3,(H,22,27)
• InChIKey: QABWTJVVLXLMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.048293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8477571
• LogD (pH = 7.4): 1.8486658
• Log P: 1.8486775
• 摩尔折射率: 114.5156 cm^3
• 极化性: 39.30771 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 1.27
• LOG S: -2.91
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5