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

• ChemBase编号: 603770
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(cnn1cc(cn2)CN(Cc1nc(no1)CC)CC)c1ccccc1
• Canonical SMILES: CCN(Cc1onc(n1)CC)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-3-18-23-19(27-24-18)14-25(4-2)12-15-10-21-20-17(11-22-26(20)13-15)16-8-6-5-7-9-16/h5-11,13H,3-4,12,14H2,1-2H3
• InChIKey: HHOAFRMKECMBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-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): 3.0041463
• LogD (pH = 7.4): 3.5432408
• Log P: 3.5570893
• 摩尔折射率: 116.0081 cm^3
• 极化性: 40.532776 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.53
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 7