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

• ChemBase编号: 578953
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: n1(nc(c(c1)CN1CCN(c2nonc2C)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(c(c1)CN1CCN(CC1)c1nonc1C)c1ccccc1)C
• InChI: InChI=1S/C25H28N6O/c1-18-9-10-19(2)23(15-18)31-17-22(24(26-31)21-7-5-4-6-8-21)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: WRMRDFMBXMIKAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4153602
• LogD (pH = 7.4): 4.902475
• Log P: 5.113292
• 摩尔折射率: 129.6332 cm^3
• 极化性: 49.50879 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: -5.89
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5