1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 399800
• 分子式: C20H26N6O4
• 平均质量: 414.45824
• 单一同位素质量: 414.20155334
• SMILES: c1(nonc1C)N1CCN(Cc2c(c3cc(c(c(c3)OC)OC)OC)n[nH]c2)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCN(CC1)c1nonc1C
• InChI: InChI=1S/C20H26N6O4/c1-13-20(24-30-23-13)26-7-5-25(6-8-26)12-15-11-21-22-18(15)14-9-16(27-2)19(29-4)17(10-14)28-3/h9-11H,5-8,12H2,1-4H3,(H,21,22)
• InChIKey: VMZZIDBLPZCRGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.8318012
• 摩尔折射率: 114.2661 cm^3
• 极化性: 43.266224 Å^3
• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.443786
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.47762176
• LogD (pH = 7.4): 1.7267021

Provided by Chembridge

• Log P: 1.3
• LOG S: -2.6
• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 8
• 质子供体: 1