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

• ChemBase编号: 510159
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H31FN4O/c1-4-26-17(3)21(16(2)23-26)15-24-10-11-25(20(14-24)9-12-27)13-18-5-7-19(22)8-6-18/h5-8,20,27H,4,9-15H2,1-3H3
• InChIKey: OQISGCJJANWZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-fluorobenzyl)-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): -0.24189165
• LogD (pH = 7.4): 1.5163133
• Log P: 2.1741614
• 摩尔折射率: 119.7009 cm^3
• 极化性: 41.177464 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: 3.0
• LOG S: -2.69
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6