2-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 514925
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: n1(ncc(c1)CN1CC(N(CCc2ccccc2)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H30N4O/c29-16-12-24-20-26(14-15-27(24)13-11-21-7-3-1-4-8-21)18-22-17-25-28(19-22)23-9-5-2-6-10-23/h1-10,17,19,24,29H,11-16,18,20H2
• InChIKey: UUHOGEVTXLMLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(2-phenylethyl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2-phenylethyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43114674
• LogD (pH = 7.4): 2.1861062
• Log P: 3.2903397
• 摩尔折射率: 119.208 cm^3
• 极化性: 46.489204 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: 4.14
• LOG S: -3.36
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8