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

• ChemBase编号: 587351
• 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)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cnn2c1n(C)cc2)C)C
• InChI: InChI=1S/C15H20N6O2/c1-9(2)7-12-18-14(23-19-12)10(3)17-13(22)11-8-16-21-6-5-20(4)15(11)21/h5-6,8-10H,7H2,1-4H3,(H,17,22)
• InChIKey: JJZQWOILBYLGSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.911724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.210542
• LogD (pH = 7.4): 2.210541
• Log P: 2.2105422
• 摩尔折射率: 96.0769 cm^3
• 极化性: 31.340397 Å^3
• 极化表面积: 90.25 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: 1
• Log P: 0.86
• LOG S: -2.23
• 极化表面积: 90.25 Å^2
• 可自由旋转的化学键: 5