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

• ChemBase编号: 723336
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: n1(nc(c(c1)CN1CCN(CC1)CC)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: CCN1CCN(CC1)Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C24H29FN4O/c1-4-27-11-13-28(14-12-27)16-20-17-29(22-8-6-5-7-18(22)2)26-24(20)19-9-10-23(30-3)21(25)15-19/h5-10,15,17H,4,11-14,16H2,1-3H3
• InChIKey: SABRIKYJZDUXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-ethyl-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}piperazine
• 别名: 1-ethyl-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): 1.8420466
• LogD (pH = 7.4): 3.5900357
• Log P: 4.735916
• 摩尔折射率: 120.2461 cm^3
• 极化性: 47.526104 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.17
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6