N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 779261
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1nn2c(c1)nccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H20N6O2/c1-4-21(10-13-18-15(24-20-13)8-11(2)3)16(23)12-9-14-17-6-5-7-22(14)19-12/h5-7,9,11H,4,8,10H2,1-3H3
• InChIKey: IZGXUNYNGXAZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3322833
• LogD (pH = 7.4): 2.3322835
• Log P: 2.3322835
• 摩尔折射率: 99.9786 cm^3
• 极化性: 32.81171 Å^3
• 极化表面积: 89.42 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: 0.16
• LOG S: -3.04
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 6