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

• ChemBase编号: 512912
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: n1(nc(c(c1)CN1CCN(C(=O)C)CC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCN(CC1)C(=O)C)c1ccccc1C
• InChI: InChI=1S/C24H27FN4O2/c1-17-6-4-5-7-22(17)29-16-20(15-27-10-12-28(13-11-27)18(2)30)24(26-29)19-8-9-23(31-3)21(25)14-19/h4-9,14,16H,10-13,15H2,1-3H3
• InChIKey: PLKHVIOJNDQHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.281963
• LogD (pH = 7.4): 3.5075386
• Log P: 3.6060028
• 摩尔折射率: 119.7687 cm^3
• 极化性: 47.179214 Å^3
• 极化表面积: 50.6 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: 3.85
• LOG S: -3.2
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4