4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1,2-dimethylpiperazine

• ChemBase编号: 684071
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CC(N(CC1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCN(C(C1)C)C)c1ccccc1
• InChI: InChI=1S/C23H27FN4O/c1-17-14-27(12-11-26(17)2)15-18-16-28(19-7-5-4-6-8-19)25-23(18)21-10-9-20(29-3)13-22(21)24/h4-10,13,16-17H,11-12,14-15H2,1-3H3
• InChIKey: BAPOPYXMEPDJEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3954186
• LogD (pH = 7.4): 3.1448824
• Log P: 4.282262
• 摩尔折射率: 114.8751 cm^3
• 极化性: 45.766148 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: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.13
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5