2-(1-benzyl-4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 517949
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: n1(nc(c(c1C)CN1CC(N(Cc2ccccc2)CC1)CCO)C)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C25H31FN4O/c1-19-25(20(2)30(27-19)23-10-8-22(26)9-11-23)18-28-13-14-29(24(17-28)12-15-31)16-21-6-4-3-5-7-21/h3-11,24,31H,12-18H2,1-2H3
• InChIKey: XZVKUQKLYWSWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-benzyl-4-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-benzyl-4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71552724
• LogD (pH = 7.4): 2.4851243
• Log P: 3.475312
• 摩尔折射率: 124.4106 cm^3
• 极化性: 47.849323 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -3.99
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7