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

• ChemBase编号: 635080
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nc(Cn2nc3c(c2)CCC3)on1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1noc(n1)Cn1nc2c(c1)CCC2
• InChI: InChI=1S/C18H20N4O4/c1-23-14-8-7-12(16(24-2)17(14)25-3)18-19-15(26-21-18)10-22-9-11-5-4-6-13(11)20-22/h7-9H,4-6,10H2,1-3H3
• InChIKey: JMWDQOVLLQMSTN-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-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{4H,5H,6H-cyclopenta[c]pyrazol-2-ylmethyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 2-{[3-(2,3,4-trimethoxyphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6741526
• LogD (pH = 7.4): 2.67474
• Log P: 2.6747477
• 摩尔折射率: 116.7752 cm^3
• 极化性: 36.12243 Å^3
• 极化表面积: 84.43 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: 7
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.57
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 6