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

• ChemBase编号: 434057
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(c2cn(nc2)C(C)C)c(nc1)c1ccccc1)C(c1nc(no1)C)CC
• Canonical SMILES: CCC(n1cnc(c1c1cnn(c1)C(C)C)c1ccccc1)c1onc(n1)C
• InChI: InChI=1S/C21H24N6O/c1-5-18(21-24-15(4)25-28-21)26-13-22-19(16-9-7-6-8-10-16)20(26)17-11-23-27(12-17)14(2)3/h6-14,18H,5H2,1-4H3
• InChIKey: RJQSADOJZHJUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(1-{4-phenyl-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}propyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[5-(1-isopropylpyrazol-4-yl)-4-phenylimidazol-1-yl]propyl}-3-methyl-1,2,4-oxadiazole
• 别名: 5-{1-[5-(1-isopropyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propyl}-3-methyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8249393
• LogD (pH = 7.4): 3.943249
• Log P: 3.9450202
• 摩尔折射率: 119.9562 cm^3
• 极化性: 43.21644 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.46
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6