2-(4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(2-fluorophenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 500670
• 分子式: C23H26ClFN4O
• 平均质量: 428.9301432
• 单一同位素质量: 428.17791737
• SMILES: n1(ncc(c1)CN1CC(N(Cc2c(F)cccc2)CC1)CCO)c1cc(Cl)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H26ClFN4O/c24-20-5-3-6-21(12-20)29-15-18(13-26-29)14-27-9-10-28(22(17-27)8-11-30)16-19-4-1-2-7-23(19)25/h1-7,12-13,15,22,30H,8-11,14,16-17H2
• InChIKey: HPTKXHBGQGWEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(2-fluorophenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-1-[(2-fluorophenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2-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): 1.7088616
• LogD (pH = 7.4): 3.3657472
• Log P: 3.7484252
• 摩尔折射率: 119.4742 cm^3
• 极化性: 46.183357 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: 4.89
• LOG S: -3.46
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7