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

• ChemBase编号: 846089
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nc(on2)C(C)C)cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)c1n(cnc1c1ccccc1)Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C21H24N6O/c1-14(2)21-24-18(25-28-21)12-26-13-22-19(16-8-6-5-7-9-16)20(26)17-10-23-27(11-17)15(3)4/h5-11,13-15H,12H2,1-4H3
• InChIKey: UDUNWYZZSSRMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-phenyl-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}methyl)-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-isopropyl-3-{[5-(1-isopropylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-isopropyl-3-{[5-(1-isopropyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]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): 3.9856677
• LogD (pH = 7.4): 4.111051
• Log P: 4.112947
• 摩尔折射率: 120.1397 cm^3
• 极化性: 43.216408 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: 3.04
• LOG S: -4.54
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6