N-ethyl-2,7-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 607614
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N(Cc1nc(on1)CC(C)C)CC)C
• Canonical SMILES: CCN(C(=O)c1cc(C)n2c(n1)cc(n2)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H24N6O2/c1-6-23(10-15-20-17(26-22-15)7-11(2)3)18(25)14-9-13(5)24-16(19-14)8-12(4)21-24/h8-9,11H,6-7,10H2,1-5H3
• InChIKey: JTWKVHUIVMTTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,7-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-2,7-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.689348
• LogD (pH = 7.4): 2.689534
• Log P: 2.6895363
• 摩尔折射率: 109.7198 cm^3
• 极化性: 36.320503 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: 1.5
• LOG S: -3.08
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 6