5-{5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 398289
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1n(c(c(c1C)CCc1nc(no1)c1cc2nc[nH]c2cc1)C)C
• Canonical SMILES: Cc1nn(c(c1CCc1onc(n1)c1ccc2c(c1)nc[nH]2)C)C
• InChI: InChI=1S/C17H18N6O/c1-10-13(11(2)23(3)21-10)5-7-16-20-17(22-24-16)12-4-6-14-15(8-12)19-9-18-14/h4,6,8-9H,5,7H2,1-3H3,(H,18,19)
• InChIKey: HKTJITCGIIJFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• 别名: 5-{5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.515217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3222876
• LogD (pH = 7.4): 2.5751448
• Log P: 2.5799365
• 摩尔折射率: 113.4039 cm^3
• 极化性: 35.245148 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.69
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4