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

• ChemBase编号: 595629
• 分子式: C17H15FN6O
• 平均质量: 338.3390032
• 单一同位素质量: 338.12913735
• SMILES: c1(c2c(n3nccc3)ccc(c2)F)n(C(c2nc(no2)C)C)ccn1
• Canonical SMILES: Fc1ccc(c(c1)c1nccn1C(c1onc(n1)C)C)n1cccn1
• InChI: InChI=1S/C17H15FN6O/c1-11(17-21-12(2)22-25-17)23-9-7-19-16(23)14-10-13(18)4-5-15(14)24-8-3-6-20-24/h3-11H,1-2H3
• InChIKey: PCFNMCWTOCDCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{2-[5-fluoro-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)-3-methyl-1,2,4-oxadiazole
• 别名: 5-(1-{2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-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): 2.5663288
• LogD (pH = 7.4): 2.9843469
• Log P: 2.9946358
• 摩尔折射率: 101.2632 cm^3
• 极化性: 34.23565 Å^3
• 极化表面积: 74.56 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: 0
• Log P: 2.11
• LOG S: -3.47
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4