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

• ChemBase编号: 821988
• 分子式: C17H15ClN6O
• 平均质量: 354.7936
• 单一同位素质量: 354.09958681
• SMILES: c1(nc(no1)c1ccc(cc1)Cl)c1n(Cc2cn(nc2)CC)ccn1
• Canonical SMILES: CCn1ncc(c1)Cn1ccnc1c1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H15ClN6O/c1-2-24-11-12(9-20-24)10-23-8-7-19-16(23)17-21-15(22-25-17)13-3-5-14(18)6-4-13/h3-9,11H,2,10H2,1H3
• InChIKey: DLPAOZWOSXRSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(4-chlorophenyl)-5-{1-[(1-ethylpyrazol-4-yl)methyl]imidazol-2-yl}-1,2,4-oxadiazole
• 别名: 3-(4-chlorophenyl)-5-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-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): 3.6510208
• LogD (pH = 7.4): 3.6568332
• Log P: 3.6569078
• 摩尔折射率: 138.0731 cm^3
• 极化性: 35.810547 Å^3
• 极化表面积: 74.56 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: 0
• Log P: 3.63
• LOG S: -4.89
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5