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

• ChemBase编号: 780996
• 分子式: C24H25FN6O
• 平均质量: 432.4933032
• 单一同位素质量: 432.20738767
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(c2nonc2C)CC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1nonc1C)c1cccc(c1)C
• InChI: InChI=1S/C24H25FN6O/c1-17-5-3-8-22(13-17)31-16-20(23(26-31)19-6-4-7-21(25)14-19)15-29-9-11-30(12-10-29)24-18(2)27-32-28-24/h3-8,13-14,16H,9-12,15H2,1-2H3
• InChIKey: BNDXYGSXPNITAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• 别名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-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): 3.1738336
• LogD (pH = 7.4): 4.578538
• Log P: 4.742573
• 摩尔折射率: 124.8084 cm^3
• 极化性: 47.3675 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.68
• LOG S: -6.06
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5