N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 564750
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc2n(c1C)ncc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H20N6O2/c1-3-22(10-14-20-16(25-21-14)12-5-4-6-12)17(24)13-9-18-15-7-8-19-23(15)11(13)2/h7-9,12H,3-6,10H2,1-2H3
• InChIKey: BVLXSDDFQIECNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8599535
• LogD (pH = 7.4): 1.8599914
• Log P: 1.8599919
• 摩尔折射率: 103.724 cm^3
• 极化性: 33.84748 Å^3
• 极化表面积: 89.42 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: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.39
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 5