5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-2-ylmethyl}-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 375313
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(nc2c(c1)CCC2)Cc1nc(no1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)Cc1noc(n1)Cn1nc2c(c1)CCC2
• InChI: InChI=1S/C18H20N4O3/c1-23-15-7-6-12(8-16(15)24-2)9-17-19-18(25-21-17)11-22-10-13-4-3-5-14(13)20-22/h6-8,10H,3-5,9,11H2,1-2H3
• InChIKey: FRSFQIXTYASWAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-2-ylmethyl}-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{4H,5H,6H-cyclopenta[c]pyrazol-2-ylmethyl}-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
• 别名: 2-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8330145
• LogD (pH = 7.4): 2.833602
• Log P: 2.8336096
• 摩尔折射率: 104.2472 cm^3
• 极化性: 34.66771 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.82
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6