1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperazine

• ChemBase编号: 432277
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: n1(nc(c(c1)CN1CCN(CC1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCN(CC1)C)c1ccccc1C
• InChI: InChI=1S/C23H27FN4O/c1-17-6-4-5-7-21(17)28-16-19(15-27-12-10-26(2)11-13-27)23(25-28)18-8-9-22(29-3)20(24)14-18/h4-9,14,16H,10-13,15H2,1-3H3
• InChIKey: VZJGRPHDXKIXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-4-methylpiperazine
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6583779
• LogD (pH = 7.4): 3.4304938
• Log P: 4.3791084
• 摩尔折射率: 115.4975 cm^3
• 极化性: 45.680595 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -3.11
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4