ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 639106
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(cnn1cc(cn2)CN(Cc1nc(on1)C)CC)c1ccccc1
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-3-24(13-18-22-14(2)26-23-18)11-15-9-20-19-17(10-21-25(19)12-15)16-7-5-4-6-8-16/h4-10,12H,3,11,13H2,1-2H3
• InChIKey: NECUILZCMLMIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7327218
• LogD (pH = 7.4): 2.905407
• Log P: 2.9081194
• 摩尔折射率: 111.3812 cm^3
• 极化性: 38.69008 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.98
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 6