2-{1-[(2-fluorophenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 857350
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cnn(c1C)CCC
• InChI: InChI=1S/C21H31FN4O/c1-3-9-26-17(2)19(13-23-26)14-24-10-11-25(20(16-24)8-12-27)15-18-6-4-5-7-21(18)22/h4-7,13,20,27H,3,8-12,14-16H2,1-2H3
• InChIKey: SGPXHWRXOFUCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluorobenzyl)-4-[(5-methyl-1-propyl-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): 0.4076657
• LogD (pH = 7.4): 2.1059632
• Log P: 2.5653138
• 摩尔折射率: 119.6334 cm^3
• 极化性: 41.257107 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.17
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6