N,1-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 402780
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnn2c1n(C)cc2)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C15H20N6O2/c1-10(2)13-17-12(18-23-13)5-6-20(4)15(22)11-9-16-21-8-7-19(3)14(11)21/h7-10H,5-6H2,1-4H3
• InChIKey: HUTVQFARWOSFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,1-dimethylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-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): 1.920905
• LogD (pH = 7.4): 1.9209052
• Log P: 1.9209052
• 摩尔折射率: 96.604 cm^3
• 极化性: 31.341568 Å^3
• 极化表面积: 81.46 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: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.78
• 极化表面积: 81.46 Å^2
• 可自由旋转的化学键: 5