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

• ChemBase编号: 528522
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCN(CC1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C23H25FN4O2/c1-17(29)27-12-10-26(11-13-27)15-18-16-28(19-6-4-3-5-7-19)25-23(18)21-9-8-20(30-2)14-22(21)24/h3-9,14,16H,10-13,15H2,1-2H3
• InChIKey: NOPHDYLTPVXDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 2.0550146
• LogD (pH = 7.4): 3.0414047
• Log P: 3.0925813
• 摩尔折射率: 114.7275 cm^3
• 极化性: 45.420067 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: 3.56
• LOG S: -2.88
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4