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

• ChemBase编号: 493367
• 分子式: C14H12N6O3
• 平均质量: 312.28348
• 单一同位素质量: 312.09708827
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C14H12N6O3/c1-19-4-5-20-14(19)9(7-16-20)12(21)15-8-11-17-13(23-18-11)10-3-2-6-22-10/h2-7H,8H2,1H3,(H,15,21)
• InChIKey: WWYXYDYGYABSKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.835707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.207842
• LogD (pH = 7.4): 1.2078407
• Log P: 1.2078422
• 摩尔折射率: 100.8583 cm^3
• 极化性: 29.42184 Å^3
• 极化表面积: 103.39 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.05
• 极化表面积: 103.39 Å^2
• 可自由旋转的化学键: 4