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

• ChemBase编号: 849565
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCN(c2nonc2C)CC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1nonc1C)c1ccc(cc1)C
• InChI: InChI=1S/C25H28N6O/c1-18-7-9-23(10-8-18)31-17-22(24(26-31)21-6-4-5-19(2)15-21)16-29-11-13-30(14-12-29)25-20(3)27-32-28-25/h4-10,15,17H,11-14,16H2,1-3H3
• InChIKey: WAZXEDORDMHBHZ-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-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperazine
• 别名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4095552
• LogD (pH = 7.4): 4.9001517
• Log P: 5.113292
• 摩尔折射率: 129.6332 cm^3
• 极化性: 49.50766 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.99
• LOG S: -6.28
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5