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

• ChemBase编号: 365018
• 分子式: C22H33FN4O
• 平均质量: 388.5220232
• 单一同位素质量: 388.26383992
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C22H33FN4O/c1-16(2)27-18(4)21(17(3)24-27)15-25-10-11-26(20(14-25)9-12-28)13-19-7-5-6-8-22(19)23/h5-8,16,20,28H,9-15H2,1-4H3
• InChIKey: OYRDSTZHGDTEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[(2-fluorophenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluorobenzyl)-4-[(1-isopropyl-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): 0.33656263
• LogD (pH = 7.4): 2.0623827
• Log P: 2.5907366
• 摩尔折射率: 124.1197 cm^3
• 极化性: 43.017735 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: 3.31
• LOG S: -2.71
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6