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

• ChemBase编号: 742095
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CC(N(CC1)C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CN1CCN(C(C1)C)C)c1cccc(c1)F
• InChI: InChI=1S/C23H27FN4O/c1-17-14-27(12-11-26(17)2)15-19-16-28(21-7-9-22(29-3)10-8-21)25-23(19)18-5-4-6-20(24)13-18/h4-10,13,16-17H,11-12,14-15H2,1-3H3
• InChIKey: WTDJZNXVYWNJNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 114.8751 cm^3
• 极化性: 45.759705 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3188725
• LogD (pH = 7.4): 3.0485358
• Log P: 4.282262

Provided by Chembridge

• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.77