5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 563776
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(nc(on1)Cn1ncc(c1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)Cn1ncc(c1)C
• InChI: InChI=1S/C16H18N4O4/c1-10-7-17-20(8-10)9-13-18-16(19-24-13)11-5-6-12(21-2)15(23-4)14(11)22-3/h5-8H,9H2,1-4H3
• InChIKey: DSVBCIZTPBJHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(4-methylpyrazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.29538
• LogD (pH = 7.4): 2.2954829
• Log P: 2.295484
• 摩尔折射率: 109.359 cm^3
• 极化性: 33.25234 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: 2.59
• LOG S: -3.82
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 6