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

• ChemBase编号: 335338
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(c2nc(no2)c2cc3nc[nH]c3cc2)n(nc(c1)C(C)C)C
• Canonical SMILES: Cn1nc(cc1c1onc(n1)c1ccc2c(c1)nc[nH]2)C(C)C
• InChI: InChI=1S/C16H16N6O/c1-9(2)12-7-14(22(3)20-12)16-19-15(21-23-16)10-4-5-11-13(6-10)18-8-17-11/h4-9H,1-3H3,(H,17,18)
• InChIKey: MPIHWABEORPRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-[5-(5-isopropyl-2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• 别名: 5-[5-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.505754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8470478
• LogD (pH = 7.4): 3.0969043
• Log P: 3.1016536
• 摩尔折射率: 118.6711 cm^3
• 极化性: 34.34022 Å^3
• 极化表面积: 85.42 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: 2.4
• LOG S: -3.49
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3