3-(1-methyl-1H-imidazol-4-yl)-5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole

• ChemBase编号: 714713
• 分子式: C14H13N7O
• 平均质量: 295.29932
• 单一同位素质量: 295.11815807
• SMILES: n1c(c2ncn(c2)C)noc1c1cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: Cn1cnc(c1)c1noc(n1)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C14H13N7O/c1-20-7-11(15-8-20)13-16-14(22-19-13)10-6-9(17-18-10)12-4-3-5-21(12)2/h3-8H,1-2H3,(H,17,18)
• InChIKey: PDZZUKBIKSFGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-4-yl)-5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(1-methylimidazol-4-yl)-5-[5-(1-methylpyrrol-2-yl)-2H-pyrazol-3-yl]-1,2,4-oxadiazole
• 别名: 3-(1-methyl-1H-imidazol-4-yl)-5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 9.077471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9434558
• LogD (pH = 7.4): 1.9896518
• Log P: 1.99918
• 摩尔折射率: 102.5284 cm^3
• 极化性: 31.815582 Å^3
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.8
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 3