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

• ChemBase编号: 720012
• 分子式: C12H14N6O
• 平均质量: 258.27916
• 单一同位素质量: 258.1229091
• SMILES: c1(c2ncn(c2)C)nc(on1)CCCc1c[nH]nc1
• Canonical SMILES: Cn1cnc(c1)c1noc(n1)CCCc1c[nH]nc1
• InChI: InChI=1S/C12H14N6O/c1-18-7-10(13-8-18)12-16-11(19-17-12)4-2-3-9-5-14-15-6-9/h5-8H,2-4H2,1H3,(H,14,15)
• InChIKey: XIXWGTFECOUCSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.663158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6916701
• LogD (pH = 7.4): 1.7468685
• Log P: 1.7476255
• 摩尔折射率: 81.6167 cm^3
• 极化性: 26.112543 Å^3
• 极化表面积: 85.42 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: 0.33
• LOG S: -2.67
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5