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

• ChemBase编号: 659633
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(n(Cc2nc(on2)CC)ccn1)c1c(Cn2nccc2)cccc1
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H18N6O/c1-2-17-21-16(22-25-17)13-23-11-9-19-18(23)15-7-4-3-6-14(15)12-24-10-5-8-20-24/h3-11H,2,12-13H2,1H3
• InChIKey: FJZVMTHBHHXTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-({2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-ethyl-3-({2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-ethyl-3-({2-[2-(1H-pyrazol-1-ylmethyl)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): 2.4898596
• LogD (pH = 7.4): 3.0293646
• Log P: 3.0464044
• 摩尔折射率: 116.3341 cm^3
• 极化性: 35.63644 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: 1.29
• LOG S: -2.74
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6