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

• ChemBase编号: 844884
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1(nc(c(c1C)C)C)Cc1nc(c2c(c(c(cc2)OC)OC)OC)no1
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1noc(n1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H22N4O4/c1-10-11(2)20-22(12(10)3)9-15-19-18(21-26-15)13-7-8-14(23-4)17(25-6)16(13)24-5/h7-8H,9H2,1-6H3
• InChIKey: KZTIZAQZBHXJHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3,4-trimethoxyphenyl)-5-[(trimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2,3,4-trimethoxyphenyl)-5-[(trimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-(2,3,4-trimethoxyphenyl)-5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-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): 2.650459
• LogD (pH = 7.4): 2.6527083
• Log P: 2.652737
• 摩尔折射率: 119.1002 cm^3
• 极化性: 36.764454 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: 3.51
• LOG S: -4.81
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 6