N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,1-dimethyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 584084
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1nc(on1)C1CCCC1)C
• Canonical SMILES: CN(C(=O)c1cnn2c1n(C)cc2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H20N6O2/c1-20-7-8-22-15(20)12(9-17-22)16(23)21(2)10-13-18-14(24-19-13)11-5-3-4-6-11/h7-9,11H,3-6,10H2,1-2H3
• InChIKey: RVORHBKRHJHVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,1-dimethyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,1-dimethylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,1-dimethyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1001687
• LogD (pH = 7.4): 2.100169
• Log P: 2.100169
• 摩尔折射率: 99.3044 cm^3
• 极化性: 32.456917 Å^3
• 极化表面积: 81.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.37
• 极化表面积: 81.46 Å^2
• 可自由旋转的化学键: 4